<?xml version="1.0"?>

<!DOCTYPE odyssey_simulation [
	<!ENTITY deg "&#176;">
]>

<odyssey_simulation>
	<description>
	</description>
	<structure>
		<atoms>
			<atom id="atom.1"
				element="O" 
				xyz="   4.908000000  -4.914000000  -1.436000000"
				hybrid="2"
				isotope="16"
				label="O" />
			<atom id="atom.2"
				element="H" 
				xyz="   5.715000000  -4.744000000  -0.905000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.3"
				element="N" 
				xyz="   1.821000000  -2.715000000  -1.973000000"
				hybrid="3"
				isotope="14"
				label="N" />
			<atom id="atom.4"
				element="N" 
				xyz="  -0.259000000   1.735000000   2.047000000"
				hybrid="3"
				isotope="14"
				label="N" />
			<atom id="atom.5"
				element="H" 
				xyz="   0.223000000   1.374000000   2.765000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.6"
				element="N" 
				xyz="  -2.585000000   5.061000000   2.307000000"
				hybrid="2"
				isotope="14"
				label="N" />
			<atom id="atom.7"
				element="C" 
				xyz="   0.665000000  -0.141000000   0.826000000"
				hybrid="4"
				isotope="12"
				label="C" />
			<atom id="atom.8"
				element="H" 
				xyz="   0.061000000  -0.808000000   1.451000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.9"
				element="H" 
				xyz="   1.643000000  -0.047000000   1.307000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.10"
				element="C" 
				xyz="   0.819000000  -0.808000000  -0.564000000"
				hybrid="4"
				isotope="12"
				label="C" />
			<atom id="atom.11"
				element="H" 
				xyz="   1.422000000  -0.179000000  -1.220000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.12"
				element="H" 
				xyz="  -0.188000000  -0.880000000  -0.979000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.13"
				element="C" 
				xyz="  -0.025000000   1.250000000   0.751000000"
				hybrid="4"
				isotope="12"
				label="C" />
			<atom id="atom.14"
				element="H" 
				xyz="  -0.991000000   1.086000000   0.260000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.15"
				element="C" 
				xyz="   1.500000000  -2.193000000  -0.599000000"
				hybrid="4"
				isotope="12"
				label="C" />
			<atom id="atom.16"
				element="H" 
				xyz="   0.898000000  -2.915000000  -0.041000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.17"
				element="H" 
				xyz="   2.419000000  -2.034000000  -0.035000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.18"
				element="C" 
				xyz="   2.736000000  -3.903000000  -1.959000000"
				hybrid="4"
				isotope="12"
				label="C" />
			<atom id="atom.19"
				element="H" 
				xyz="   2.222000000  -4.753000000  -1.501000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.20"
				element="H" 
				xyz="   2.975000000  -4.185000000  -2.986000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.21"
				element="C" 
				xyz="   0.748000000   2.292000000  -0.113000000"
				hybrid="4"
				isotope="12"
				label="C" />
			<atom id="atom.22"
				element="H" 
				xyz="   1.747000000   2.465000000   0.292000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.23"
				element="H" 
				xyz="   0.838000000   1.986000000  -1.154000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.24"
				element="H" 
				xyz="   0.221000000   3.246000000  -0.156000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.25"
				element="C" 
				xyz="   0.615000000  -2.859000000  -2.861000000"
				hybrid="4"
				isotope="12"
				label="C" />
			<atom id="atom.26"
				element="H" 
				xyz="  -0.080000000  -3.584000000  -2.429000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.27"
				element="H" 
				xyz="   0.087000000  -1.907000000  -2.920000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.28"
				element="C" 
				xyz="  -1.065000000   2.763000000   2.271000000"
				hybrid="3"
				isotope="12"
				label="C" />
			<atom id="atom.29"
				element="C" 
				xyz="   4.121000000  -3.738000000  -1.286000000"
				hybrid="4"
				isotope="12"
				label="C" />
			<atom id="atom.30"
				element="H" 
				xyz="   4.659000000  -2.894000000  -1.725000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.31"
				element="H" 
				xyz="   4.032000000  -3.578000000  -0.212000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.32"
				element="C" 
				xyz="   0.812000000  -3.195000000  -4.356000000"
				hybrid="4"
				isotope="12"
				label="C" />
			<atom id="atom.33"
				element="H" 
				xyz="  -0.146000000  -3.144000000  -4.880000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.34"
				element="H" 
				xyz="   1.494000000  -2.481000000  -4.822000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.35"
				element="H" 
				xyz="   1.197000000  -4.205000000  -4.493000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.36"
				element="C" 
				xyz="  -2.479000000   2.656000000   2.244000000"
				hybrid="3"
				isotope="12"
				label="C" />
			<atom id="atom.37"
				element="C" 
				xyz="  -0.443000000   4.022000000   2.412000000"
				hybrid="3"
				isotope="12"
				label="C" />
			<atom id="atom.38"
				element="H" 
				xyz="   0.576000000   4.112000000   2.471000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.39"
				element="C" 
				xyz="  -3.228000000   3.866000000   2.242000000"
				hybrid="3"
				isotope="12"
				label="C" />
			<atom id="atom.40"
				element="C" 
				xyz="  -3.182000000   1.428000000   2.200000000"
				hybrid="3"
				isotope="12"
				label="C" />
			<atom id="atom.41"
				element="H" 
				xyz="  -2.685000000   0.534000000   2.216000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.42"
				element="C" 
				xyz="  -1.238000000   5.178000000   2.397000000"
				hybrid="3"
				isotope="12"
				label="C" />
			<atom id="atom.43"
				element="H" 
				xyz="  -0.808000000   6.103000000   2.437000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.44"
				element="C" 
				xyz="  -4.633000000   3.839000000   2.163000000"
				hybrid="3"
				isotope="12"
				label="C" />
			<atom id="atom.45"
				element="H" 
				xyz="  -5.157000000   4.718000000   2.140000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.46"
				element="C" 
				xyz="  -4.588000000   1.403000000   2.140000000"
				hybrid="3"
				isotope="12"
				label="C" />
			<atom id="atom.47"
				element="H" 
				xyz="  -5.072000000   0.502000000   2.114000000"
				hybrid="1"
				isotope="1"
				label="H" />
			<atom id="atom.48"
				element="C" 
				xyz="  -5.315000000   2.608000000   2.116000000"
				hybrid="3"
				isotope="12"
				label="C" />
			<atom id="atom.49"
				element="Cl" 
				xyz="  -7.006000000   2.578000000   2.037000000"
				hybrid="1"
				isotope="35"
				label="CL" />
		</atoms>
		<bonds>
			<bond id="bond.1"
				a="atom.49" b="atom.48"
				order="single"
				label="Bond1" />
			<bond id="bond.2"
				a="atom.1" b="atom.29"
				order="single"
				label="Bond2" />
			<bond id="bond.3"
				a="atom.1" b="atom.2"
				order="single"
				label="Bond3" />
			<bond id="bond.4"
				a="atom.3" b="atom.15"
				order="single"
				label="Bond4" />
			<bond id="bond.5"
				a="atom.3" b="atom.18"
				order="single"
				label="Bond5" />
			<bond id="bond.6"
				a="atom.3" b="atom.25"
				order="single"
				label="Bond6" />
			<bond id="bond.7"
				a="atom.4" b="atom.13"
				order="single"
				label="Bond7" />
			<bond id="bond.8"
				a="atom.4" b="atom.28"
				order="single"
				label="Bond8" />
			<bond id="bond.9"
				a="atom.4" b="atom.5"
				order="single"
				label="Bond9" />
			<bond id="bond.10"
				a="atom.6" b="atom.39"
				order="delocalized"
				label="Bond10" />
			<bond id="bond.11"
				a="atom.6" b="atom.42"
				order="delocalized"
				label="Bond11" />
			<bond id="bond.12"
				a="atom.7" b="atom.10"
				order="single"
				label="Bond12" />
			<bond id="bond.13"
				a="atom.7" b="atom.13"
				order="single"
				label="Bond13" />
			<bond id="bond.14"
				a="atom.7" b="atom.8"
				order="single"
				label="Bond14" />
			<bond id="bond.15"
				a="atom.7" b="atom.9"
				order="single"
				label="Bond15" />
			<bond id="bond.16"
				a="atom.10" b="atom.15"
				order="single"
				label="Bond16" />
			<bond id="bond.17"
				a="atom.10" b="atom.11"
				order="single"
				label="Bond17" />
			<bond id="bond.18"
				a="atom.10" b="atom.12"
				order="single"
				label="Bond18" />
			<bond id="bond.19"
				a="atom.13" b="atom.21"
				order="single"
				label="Bond19" />
			<bond id="bond.20"
				a="atom.13" b="atom.14"
				order="single"
				label="Bond20" />
			<bond id="bond.21"
				a="atom.15" b="atom.16"
				order="single"
				label="Bond21" />
			<bond id="bond.22"
				a="atom.15" b="atom.17"
				order="single"
				label="Bond22" />
			<bond id="bond.23"
				a="atom.18" b="atom.29"
				order="single"
				label="Bond23" />
			<bond id="bond.24"
				a="atom.18" b="atom.19"
				order="single"
				label="Bond24" />
			<bond id="bond.25"
				a="atom.18" b="atom.20"
				order="single"
				label="Bond25" />
			<bond id="bond.26"
				a="atom.21" b="atom.22"
				order="single"
				label="Bond26" />
			<bond id="bond.27"
				a="atom.21" b="atom.23"
				order="single"
				label="Bond27" />
			<bond id="bond.28"
				a="atom.21" b="atom.24"
				order="single"
				label="Bond28" />
			<bond id="bond.29"
				a="atom.25" b="atom.32"
				order="single"
				label="Bond29" />
			<bond id="bond.30"
				a="atom.25" b="atom.26"
				order="single"
				label="Bond30" />
			<bond id="bond.31"
				a="atom.25" b="atom.27"
				order="single"
				label="Bond31" />
			<bond id="bond.32"
				a="atom.28" b="atom.36"
				order="delocalized"
				label="Bond32" />
			<bond id="bond.33"
				a="atom.28" b="atom.37"
				order="delocalized"
				label="Bond33" />
			<bond id="bond.34"
				a="atom.29" b="atom.30"
				order="single"
				label="Bond34" />
			<bond id="bond.35"
				a="atom.29" b="atom.31"
				order="single"
				label="Bond35" />
			<bond id="bond.36"
				a="atom.32" b="atom.33"
				order="single"
				label="Bond36" />
			<bond id="bond.37"
				a="atom.32" b="atom.34"
				order="single"
				label="Bond37" />
			<bond id="bond.38"
				a="atom.32" b="atom.35"
				order="single"
				label="Bond38" />
			<bond id="bond.39"
				a="atom.36" b="atom.39"
				order="delocalized"
				label="Bond39" />
			<bond id="bond.40"
				a="atom.36" b="atom.40"
				order="delocalized"
				label="Bond40" />
			<bond id="bond.41"
				a="atom.37" b="atom.42"
				order="delocalized"
				label="Bond41" />
			<bond id="bond.42"
				a="atom.37" b="atom.38"
				order="single"
				label="Bond42" />
			<bond id="bond.43"
				a="atom.39" b="atom.44"
				order="delocalized"
				label="Bond43" />
			<bond id="bond.44"
				a="atom.40" b="atom.46"
				order="delocalized"
				label="Bond44" />
			<bond id="bond.45"
				a="atom.40" b="atom.41"
				order="single"
				label="Bond45" />
			<bond id="bond.46"
				a="atom.42" b="atom.43"
				order="single"
				label="Bond46" />
			<bond id="bond.47"
				a="atom.44" b="atom.48"
				order="delocalized"
				label="Bond47" />
			<bond id="bond.48"
				a="atom.44" b="atom.45"
				order="single"
				label="Bond48" />
			<bond id="bond.49"
				a="atom.46" b="atom.48"
				order="delocalized"
				label="Bond49" />
			<bond id="bond.50"
				a="atom.46" b="atom.47"
				order="single"
				label="Bond50" />
		</bonds>
		<groups>
			<group label="group.1">
				<molecule label="mol.1">
					<member entity="atom.1" />
					<member entity="atom.2" />
					<member entity="atom.3" />
					<member entity="atom.4" />
					<member entity="atom.5" />
					<member entity="atom.6" />
					<member entity="atom.7" />
					<member entity="atom.8" />
					<member entity="atom.9" />
					<member entity="atom.10" />
					<member entity="atom.11" />
					<member entity="atom.12" />
					<member entity="atom.13" />
					<member entity="atom.14" />
					<member entity="atom.15" />
					<member entity="atom.16" />
					<member entity="atom.17" />
					<member entity="atom.18" />
					<member entity="atom.19" />
					<member entity="atom.20" />
					<member entity="atom.21" />
					<member entity="atom.22" />
					<member entity="atom.23" />
					<member entity="atom.24" />
					<member entity="atom.25" />
					<member entity="atom.26" />
					<member entity="atom.27" />
					<member entity="atom.28" />
					<member entity="atom.29" />
					<member entity="atom.30" />
					<member entity="atom.31" />
					<member entity="atom.32" />
					<member entity="atom.33" />
					<member entity="atom.34" />
					<member entity="atom.35" />
					<member entity="atom.36" />
					<member entity="atom.37" />
					<member entity="atom.38" />
					<member entity="atom.39" />
					<member entity="atom.40" />
					<member entity="atom.41" />
					<member entity="atom.42" />
					<member entity="atom.43" />
					<member entity="atom.44" />
					<member entity="atom.45" />
					<member entity="atom.46" />
					<member entity="atom.47" />
					<member entity="atom.48" />
					<member entity="atom.49" />
				</molecule>
			</group>
		</groups>
		<model style="ballspoke" />
		<view rotation="
			-0.228085157 -0.842218400 -0.488513386
			-0.940260200  0.060280688  0.335077596
			-0.252760593  0.535755920 -0.805653571" />
	</structure>
	<analysis>
		<setup>
VAC
OPT
HF
3-21G(*)
		</setup>
	</analysis>
</odyssey_simulation>
