PC-Compounds ::= { { id { id cid 15433 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 2, 8, 13, 14, 4, 5, 17, 18, 6, 19, 20, 7, 21, 22, 8, 23, 24, 9, 25, 26, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 15, 35, 36, 37, 38, 39, 40, 41, 42, 16, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 6066, 10, -3 }, { 61016, 10, -4 }, { 10233, 10, -4 }, { 22982, 10, -4 }, { -2606, 10, -4 }, { 36202, 10, -4 }, { -15011, 10, -4 }, { 48757, 10, -4 }, { -28176, 10, -4 }, { -40576, 10, -4 }, { -53414, 10, -4 }, { -65807, 10, -4 }, { 6209, 10, -3 }, { 73266, 10, -4 }, { -78645, 10, -4 }, { -90972, 10, -4 }, { 10597, 10, -4 }, { 10045, 10, -4 }, { 22883, 10, -4 }, { 22749, 10, -4 }, { -2751, 10, -4 }, { -2791, 10, -4 }, { 36013, 10, -4 }, { 36213, 10, -4 }, { -14668, 10, -4 }, { -14821, 10, -4 }, { 49687, 10, -4 }, { 48679, 10, -4 }, { -2848, 10, -3 }, { -28402, 10, -4 }, { -40662, 10, -4 }, { -40115, 10, -4 }, { -53972, 10, -4 }, { -53188, 10, -4 }, { -65328, 10, -4 }, { -65943, 10, -4 }, { 54568, 10, -4 }, { 72028, 10, -4 }, { 60829, 10, -4 }, { 72247, 10, -4 }, { 73692, 10, -4 }, { 81992, 10, -4 }, { -79291, 10, -4 }, { -78492, 10, -4 }, { -90791, 10, -4 }, { -100037, 10, -4 }, { -91598, 10, -4 } }, y { { 948, 10, -3 }, { 1195, 10, -4 }, { 2144, 10, -4 }, { -6332, 10, -4 }, { -6181, 10, -4 }, { 1423, 10, -4 }, { 2781, 10, -4 }, { -7114, 10, -4 }, { -5041, 10, -4 }, { 3925, 10, -4 }, { -4388, 10, -4 }, { 4557, 10, -4 }, { 9734, 10, -4 }, { -7559, 10, -4 }, { -3736, 10, -4 }, { 5113, 10, -4 }, { 8683, 10, -4 }, { 8692, 10, -4 }, { -13322, 10, -4 }, { -12487, 10, -4 }, { -12246, 10, -4 }, { -13107, 10, -4 }, { 8772, 10, -4 }, { 7179, 10, -4 }, { 8982, 10, -4 }, { 9647, 10, -4 }, { -13822, 10, -4 }, { -13082, 10, -4 }, { -11395, 10, -4 }, { -11764, 10, -4 }, { 10295, 10, -4 }, { 10565, 10, -4 }, { -10869, 10, -4 }, { -10926, 10, -4 }, { 10866, 10, -4 }, { 11268, 10, -4 }, { 17635, 10, -4 }, { 14313, 10, -4 }, { 3296, 10, -4 }, { -13621, 10, -4 }, { -13792, 10, -4 }, { -1013, 10, -4 }, { -9859, 10, -4 }, { -10598, 10, -4 }, { 11123, 10, -4 }, { -1019, 10, -4 }, { 11901, 10, -4 } }, z { { 11795, 10, -4 }, { 791, 10, -4 }, { -817, 10, -4 }, { -353, 10, -4 }, { -1277, 10, -4 }, { -658, 10, -4 }, { -809, 10, -4 }, { 289, 10, -4 }, { -968, 10, -4 }, { -748, 10, -4 }, { -173, 10, -4 }, { 44, 10, -3 }, { -11601, 10, -4 }, { 1783, 10, -4 }, { 676, 10, -4 }, { 1628, 10, -4 }, { -9617, 10, -4 }, { 7982, 10, -4 }, { -8814, 10, -4 }, { 873, 10, -3 }, { -10408, 10, -4 }, { 7223, 10, -4 }, { 7482, 10, -4 }, { -9979, 10, -4 }, { 8235, 10, -4 }, { -9364, 10, -4 }, { -8326, 10, -4 }, { 9486, 10, -4 }, { -9907, 10, -4 }, { 77, 10, -2 }, { -9672, 10, -4 }, { 7969, 10, -4 }, { -9005, 10, -4 }, { 8629, 10, -4 }, { 9399, 10, -4 }, { -8234, 10, -4 }, { -11132, 10, -4 }, { -11551, 10, -4 }, { -20339, 10, -4 }, { 10825, 10, -4 }, { -7183, 10, -4 }, { 2532, 10, -4 }, { -8392, 10, -4 }, { 9223, 10, -4 }, { 10775, 10, -4 }, { 1771, 10, -4 }, { -6936, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00003C4900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 146291, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10148, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11315181 36 17203892977425296995", "11638347 137 16950279581616285682", "12091667 2 18413951686048359207", "13533116 47 18335696093014191938", "14123256 10 17132397207236269851", "14251764 18 18410576180565613057", "14251764 46 16845573110941419958", "15716309 27 17967250905770502519", "17834076 25 18413107259963043535", "18006028 8 18343301466430150625", "20281389 69 18411697681998884672", "20621476 8 18410292493422223911", "21150785 3 15267342920845995863", "21315763 28 18113336396891966124", "22224240 67 18407758145006457619", "23035841 295 9439402424203174309", "232437 2 18259705597507472091", "23521765 1 18341895186620469247", "246663 6 9223228560084640509", "33532 11 12179837299383485761", "33684 2 18202001019504781135", "42788 4 18260829298137474710", "59567204 34 18059296449768019305", "59682541 35 16805328820785885705", "8209 1 18412263930576574183" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31842, 10, -2 }, { 2856, 10, -2 }, { 92, 10, -2 }, { 76, 10, -2 }, { 2348, 10, -2 }, { 4, 10, -2 }, { -4, 10, -2 }, { 252, 10, -2 }, { -175, 10, -2 }, { -74, 10, -2 }, { 5, 10, -2 }, { -83, 10, -2 }, { 13, 10, -2 }, { -27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 572223, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2077, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 88, 70, 35, 38, 14, 68, 30, 62, 54, 26, 53, 8, 34, 33, 71, 92, 17, 65, 57, 16, 44, 91, 87, 48, 52, 9, 27, 5, 32, 46, 18, 80, 75, 84, 7, 28, 29, 39, 24, 58, 64, 3, 10, 15, 50, 69, 49, 21, 90, 13, 40, 22, 20, 85, 66, 74, 6, 25, 41, 12, 60, 45, 72, 63, 43, 73, 76, 79, 42, 37, 31, 82, 2, 19, 61, 47, 77, 51, 83, 11, 56, 81, 59, 4, 67, 36, 89, 78, 55, 23, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.75", "13 0.26", "14 0.26", "2 -0.02", "8 0.26" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "2", "1 1 anion", "1 16 hydrophobe" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }