<?xml version="1.0" ?>

<pharmacophoreContainer version="1.0">

    <!-- some gobal pharmacphore group definitions, usable by 
    all pharmacophores defined in this file -->

    <group id="Ha" description="H-bond acceptor">
	[!$([#6,F,Cl,Br,I,o,s,nX3,#7v5,#15v5,#16v4,#16v6,*+1,*+2,*+3])]
    </group>

    <group id="Hd" description="H-bond donor">
	[!$([#6,H0,-,-2,-3])]
    </group>

    <group id="Aromatic">[*;a]</group>

    <group id="Acid" description="Acidic groups, defined as a proton donor">
	[!H0;F,Cl,Br,I,N+,$([OH]-*=[!#6]),+]
    </group>


    <pharmacophore description="An imaginary pharmacophore definition" name="Pcore Def 1">
	<!-- in this case we only want to consider carboxylic acid groups
	    so we provide a local definition
	-->
	<group id="CarbAcid">[CX3](=O)[OX2H1]</group>

	<!-- An exact distance constraint -->
	<distanceConstraint lower="1.4" units="A">
	    <groupRef id="Hd" />
	    <groupRef id="CarbAcid" />
	</distanceConstraint>

	<!-- A distance range constraint -->
	<distanceConstraint lower="3.5" upper="4.8" units="A">
	    <groupRef id="Ha" />
	    <groupRef id="Acid" />
	</distanceConstraint>

	<!--  An angle range constraint -->
	<angleConstraint lower="46" upper="47.5" units="degrees">
	<groupRef id="Ha" />
	<groupRef id="Acid" />
	<groupRef id="Ha" />
	</angleConstraint>

    </pharmacophore>

    <pharmacophore description="A definition for the D1 receptor" name="D1">
	<group id="Hydroxyl">[OX2H]</group>
	<group id="BasicAmine">[NX3;H2,H1;!$(NC=O)]</group>
	<distanceConstraint lower="2.7" upper="2.9" units="A">
	    <groupRef id="Aromatic" />
	    <groupRef id="Hydroxyl" />
	</distanceConstraint>
	<distanceConstraint lower="4.2" upper="4.8" units="A">
	    <groupRef id="Aromatic" />
	    <groupRef id="BasicAmine" />
	</distanceConstraint>
	<distanceConstraint lower="6.8" upper="8.3" units="A">
	    <groupRef id="Hydroxyl" />
	    <groupRef id="BasicAmine" />
	</distanceConstraint>
    </pharmacophore>

</pharmacophoreContainer>
