<?xml version="1.0"?>
<!DOCTYPE molecule SYSTEM "cml1_0_1.dtd">
<!--Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.-->
<!-- CML document - histamine - karne - 7/8/00 -->
<!-- file converted from: MDL .mol -->
	<molecule title="Histamine" id="mol_histamine_karne">
		<formula>C5 H9 N3</formula>
		<string title="CAS">51-45-6</string>
		<float title="molecular weight">111.15</float>
      		<string title="ACX">I1009215</string>
     		<string title="RTECS">MS1050000</string>
		<float title="melting point" units="degC">88</float>
		<list title="alternate names">
	  		<string title="name">Histamine Dihydrochloride</string>
			<string title="name">1H-Imidazole-4-ethanamine</string>
			<string title="name">b-Imidazolyl-4-ethylamine</string>
			<string title="name">Eramin</string>
			<string title="name">Ergamine</string>
			<string title="name">Ergotidine</string>
			<string title="name">Imidazole-4-ethylamine</string>
			<string title="name">2-(4-Imidazolyl)ethylamine</string>
			<string title="name">5-Imidazoleethylamine</string>
			<string title="name">Ethylamine</string>
			<string title="name">2-imidazol-4-yl-</string>
			<string title="name">Free histamine</string>
			<string title="name">Imidazole</string>
			<string title="name">4-(2-aminoethyl)-</string>
			<string title="name">Theramine</string>
			<string title="name">4-Imidazoleethylamine</string>
			<string title="name">4-(2-Aminoethyl)-1H-imidazole</string>
			<string title="name">b-Aminoethylglyoxaline</string>
			<string title="name">b-Aminoethylimidazole</string>
		</list>
		<atomArray>
			<atom id="histamine_karne_a_1">
				<float builtin="x3" units="A">-1.7560</float>
				<float builtin="y3" units="A">0.0000</float>
				<float builtin="z3" units="A">0.3080</float>
				<string builtin="elementType">C</string>
			</atom>
			<atom id="histamine_karne_a_2">
				<float builtin="x3" units="A">-0.3600</float>
				<float builtin="y3" units="A">0.0760</float>
				<float builtin="z3" units="A">0.2880</float>
				<string builtin="elementType">C</string>
			</atom>
			<atom id="histamine_karne_a_3">
				<float builtin="x3" units="A">0.1400</float>
				<float builtin="y3" units="A">-1.1520</float>
				<float builtin="z3" units="A">0.5080</float>
				<string builtin="elementType">N</string>
			</atom>
			<atom id="histamine_karne_a_4">
				<float builtin="x3" units="A">-0.9160</float>
				<float builtin="y3" units="A">-1.9680</float>
				<float builtin="z3" units="A">0.6520</float>
				<string builtin="elementType">C</string>
			</atom>
			<atom id="histamine_karne_a_5">
				<float builtin="x3" units="A">-2.0640</float>
				<float builtin="y3" units="A">-1.2800</float>
				<float builtin="z3" units="A">0.5320</float>
				<string builtin="elementType">N</string>
			</atom>
			<atom id="histamine_karne_a_6">
				<float builtin="x3" units="A">0.4520</float>
				<float builtin="y3" units="A">1.3600</float>
				<float builtin="z3" units="A">0.0640</float>
				<string builtin="elementType">C</string>
			</atom>
			<atom id="histamine_karne_a_7">
				<float builtin="x3" units="A">1.9560</float>
				<float builtin="y3" units="A">1.0720</float>
				<float builtin="z3" units="A">0.1080</float>
				<string builtin="elementType">C</string>
			</atom>
			<atom id="histamine_karne_a_8">
				<float builtin="x3" units="A">2.7360</float>
				<float builtin="y3" units="A">2.3040</float>
				<float builtin="z3" units="A">-0.1040</float>
				<string builtin="elementType">N</string>
			</atom>
			<atom id="histamine_karne_a_9">
				<float builtin="x3" units="A">-2.4520</float>
				<float builtin="y3" units="A">0.8120</float>
				<float builtin="z3" units="A">0.1640</float>
				<string builtin="elementType">H</string>
			</atom>
			<atom id="histamine_karne_a_10">
				<float builtin="x3" units="A">-0.8520</float>
				<float builtin="y3" units="A">-3.0320</float>
				<float builtin="z3" units="A">0.8400</float>
				<string builtin="elementType">H</string>
			</atom>
			<atom id="histamine_karne_a_11">
				<float builtin="x3" units="A">0.1880</float>
				<float builtin="y3" units="A">2.0880</float>
				<float builtin="z3" units="A">0.8320</float>
				<string builtin="elementType">H</string>
			</atom>
			<atom id="histamine_karne_a_12">
				<float builtin="x3" units="A">0.1840</float>
				<float builtin="y3" units="A">1.7800</float>
				<float builtin="z3" units="A">-0.9040</float>
				<string builtin="elementType">H</string>
			</atom>
			<atom id="histamine_karne_a_13">
				<float builtin="x3" units="A">2.2240</float>
				<float builtin="y3" units="A">0.3480</float>
				<float builtin="z3" units="A">-0.6600</float>
				<string builtin="elementType">H</string>
			</atom>
			<atom id="histamine_karne_a_14">
				<float builtin="x3" units="A">2.2240</float>
				<float builtin="y3" units="A">0.6560</float>
				<float builtin="z3" units="A">1.0840</float>
				<string builtin="elementType">H</string>
			</atom>
			<atom id="histamine_karne_a_15">
				<float builtin="x3" units="A">2.4960</float>
				<float builtin="y3" units="A">3.0320</float>
				<float builtin="z3" units="A">0.6680</float>
				<string builtin="elementType">H</string>
			</atom>
			<atom id="histamine_karne_a_16">
				<float builtin="x3" units="A">2.4920</float>
				<float builtin="y3" units="A">2.7240</float>
				<float builtin="z3" units="A">-1.0840</float>
				<string builtin="elementType">H</string>
			</atom>
			<atom id="histamine_karne_a_17">
				<float builtin="x3" units="A">-3.0120</float>
				<float builtin="y3" units="A">-1.7840</float>
				<float builtin="z3" units="A">0.6240</float>
				<string builtin="elementType">H</string>
			</atom>
		</atomArray>
		<bondArray>
			<bond id="histamine_karne_b_1">
				<string builtin="atomRef">histamine_karne_a_17</string>
				<string builtin="atomRef">histamine_karne_a_5</string>
				<string builtin="order" convention="MDL">1</string>
			</bond>
			<bond id="histamine_karne_b_2">
				<string builtin="atomRef">histamine_karne_a_16</string>
				<string builtin="atomRef">histamine_karne_a_8</string>
				<string builtin="order" convention="MDL">1</string>
			</bond>
			<bond id="histamine_karne_b_3">
				<string builtin="atomRef">histamine_karne_a_15</string>
				<string builtin="atomRef">histamine_karne_a_8</string>
				<string builtin="order" convention="MDL">1</string>
			</bond>
			<bond id="histamine_karne_b_4">
				<string builtin="atomRef">histamine_karne_a_14</string>
				<string builtin="atomRef">histamine_karne_a_7</string>
				<string builtin="order" convention="MDL">1</string>
			</bond>
			<bond id="histamine_karne_b_5">
				<string builtin="atomRef">histamine_karne_a_13</string>
				<string builtin="atomRef">histamine_karne_a_7</string>
				<string builtin="order" convention="MDL">1</string>
			</bond>
			<bond id="histamine_karne_b_6">
				<string builtin="atomRef">histamine_karne_a_12</string>
				<string builtin="atomRef">histamine_karne_a_6</string>
				<string builtin="order" convention="MDL">1</string>
			</bond>
			<bond id="histamine_karne_b_7">
				<string builtin="atomRef">histamine_karne_a_11</string>
				<string builtin="atomRef">histamine_karne_a_6</string>
				<string builtin="order" convention="MDL">1</string>
			</bond>
			<bond id="histamine_karne_b_8">
				<string builtin="atomRef">histamine_karne_a_10</string>
				<string builtin="atomRef">histamine_karne_a_4</string>
				<string builtin="order" convention="MDL">1</string>
			</bond>
			<bond id="histamine_karne_b_9">
				<string builtin="atomRef">histamine_karne_a_9</string>
				<string builtin="atomRef">histamine_karne_a_1</string>
				<string builtin="order" convention="MDL">1</string>
			</bond>
			<bond id="histamine_karne_b_10">
				<string builtin="atomRef">histamine_karne_a_8</string>
				<string builtin="atomRef">histamine_karne_a_7</string>
				<string builtin="order" convention="MDL">1</string>
			</bond>
			<bond id="histamine_karne_b_11">
				<string builtin="atomRef">histamine_karne_a_7</string>
				<string builtin="atomRef">histamine_karne_a_6</string>
				<string builtin="order" convention="MDL">1</string>
			</bond>
			<bond id="histamine_karne_b_12">
				<string builtin="atomRef">histamine_karne_a_6</string>
				<string builtin="atomRef">histamine_karne_a_2</string>
				<string builtin="order" convention="MDL">1</string>
			</bond>
			<bond id="histamine_karne_b_13">
				<string builtin="atomRef">histamine_karne_a_5</string>
				<string builtin="atomRef">histamine_karne_a_4</string>
				<string builtin="order" convention="MDL">1</string>
			</bond>
			<bond id="histamine_karne_b_14">
				<string builtin="atomRef">histamine_karne_a_5</string>
				<string builtin="atomRef">histamine_karne_a_1</string>
				<string builtin="order" convention="MDL">1</string>
			</bond>
			<bond id="histamine_karne_b_15">
				<string builtin="atomRef">histamine_karne_a_4</string>
				<string builtin="atomRef">histamine_karne_a_3</string>
				<string builtin="order" convention="MDL">1</string>
			</bond>
			<bond id="histamine_karne_b_16">
				<string builtin="atomRef">histamine_karne_a_3</string>
				<string builtin="atomRef">histamine_karne_a_2</string>
				<string builtin="order" convention="MDL">1</string>
			</bond>
			<bond id="histamine_karne_b_17">
				<string builtin="atomRef">histamine_karne_a_2</string>
				<string builtin="atomRef">histamine_karne_a_1</string>
				<string builtin="order" convention="MDL">1</string>
			</bond>
		</bondArray>
	</molecule>

