PC-Compounds ::= { { id { id cid 59045406 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { cl, cl, s, s, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29, 30, 31, 32, 32, 32, 33, 34, 35, 35, 35 }, aid2 { 27, 30, 9, 11, 10, 18, 7, 8, 9, 10, 13, 16, 15, 36, 37, 11, 20, 14, 17, 21, 14, 17, 19, 18, 22, 38, 23, 24, 26, 39, 40, 41, 25, 29, 42, 43, 27, 44, 28, 45, 30, 46, 33, 47, 34, 48, 31, 49, 50, 51, 52, 28, 53, 54, 55, 56, 31, 57, 33, 34, 35, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 4, lbottom 6, right 17, rtop 12, rbottom 41, parity any, type planar }, planar { left 12, ltop 17, lbottom 19, right 14, rtop 9, rbottom 38, parity any, type planar } }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -79087, 10, -4 }, { 83084, 10, -4 }, { -2163, 10, -3 }, { 22485, 10, -4 }, { -27785, 10, -4 }, { 39664, 10, -4 }, { -26816, 10, -4 }, { -39749, 10, -4 }, { -17275, 10, -4 }, { 26344, 10, -4 }, { -38315, 10, -4 }, { 2548, 10, -4 }, { 47113, 10, -4 }, { -3428, 10, -4 }, { -2177, 10, -3 }, { 46066, 10, -4 }, { 16454, 10, -4 }, { 39572, 10, -4 }, { -4623, 10, -4 }, { -5235, 10, -3 }, { -49396, 10, -4 }, { 6061, 10, -3 }, { -10378, 10, -4 }, { -28509, 10, -4 }, { 45199, 10, -4 }, { 45266, 10, -4 }, { -6343, 10, -3 }, { -61964, 10, -4 }, { -3456, 10, -4 }, { 66374, 10, -4 }, { 58727, 10, -4 }, { -12466, 10, -4 }, { -5728, 10, -4 }, { -23858, 10, -4 }, { -7492, 10, -4 }, { -20255, 10, -4 }, { -36347, 10, -4 }, { 1101, 10, -4 }, { 41072, 10, -4 }, { 5645, 10, -3 }, { 18654, 10, -4 }, { -597, 10, -4 }, { -15239, 10, -4 }, { -53776, 10, -4 }, { -48336, 10, -4 }, { 66762, 10, -4 }, { -5019, 10, -4 }, { -37423, 10, -4 }, { 39311, 10, -4 }, { 50476, 10, -4 }, { 34869, 10, -4 }, { 49855, 10, -4 }, { -70638, 10, -4 }, { -7788, 10, -4 }, { -8698, 10, -4 }, { 7025, 10, -4 }, { 63252, 10, -4 }, { 317, 10, -3 }, { -29192, 10, -4 }, { -2604, 10, -4 }, { -15725, 10, -4 }, { -304, 10, -4 } }, y { { -997, 10, -4 }, { 4083, 10, -4 }, { -22248, 10, -4 }, { -10422, 10, -4 }, { -415, 10, -3 }, { -6387, 10, -4 }, { 6167, 10, -4 }, { -7816, 10, -4 }, { -10734, 10, -4 }, { -9575, 10, -4 }, { -17916, 10, -4 }, { -15319, 10, -4 }, { -4562, 10, -4 }, { -8812, 10, -4 }, { 19335, 10, -4 }, { -4917, 10, -4 }, { -11992, 10, -4 }, { -632, 10, -3 }, { -25548, 10, -4 }, { -2383, 10, -4 }, { -22991, 10, -4 }, { -1333, 10, -4 }, { 252, 10, -2 }, { 2566, 10, -3 }, { -4929, 10, -4 }, { 9509, 10, -4 }, { -7415, 10, -4 }, { -17554, 10, -4 }, { -39734, 10, -4 }, { 89, 10, -4 }, { -1695, 10, -4 }, { 43715, 10, -4 }, { 3739, 10, -3 }, { 3785, 10, -3 }, { 56752, 10, -4 }, { 2561, 10, -4 }, { 7857, 10, -4 }, { -156, 10, -4 }, { -1126, 10, -3 }, { -841, 10, -3 }, { -1166, 10, -3 }, { -25258, 10, -4 }, { -23, 10, -1 }, { 5561, 10, -4 }, { -3088, 10, -3 }, { 192, 10, -4 }, { 20393, 10, -4 }, { 21331, 10, -4 }, { -6304, 10, -4 }, { 16232, 10, -4 }, { 12878, 10, -4 }, { 10585, 10, -4 }, { -21414, 10, -4 }, { -40669, 10, -4 }, { -46725, 10, -4 }, { -42865, 10, -4 }, { -579, 10, -4 }, { 41849, 10, -4 }, { 42679, 10, -4 }, { 62586, 10, -4 }, { 62857, 10, -4 }, { 55043, 10, -4 } }, z { { -286, 10, -3 }, { -16029, 10, -4 }, { -12608, 10, -4 }, { -9279, 10, -4 }, { 3627, 10, -4 }, { 10859, 10, -4 }, { 13741, 10, -4 }, { -2111, 10, -4 }, { -746, 10, -4 }, { 8158, 10, -4 }, { -11543, 10, -4 }, { 13899, 10, -4 }, { -952, 10, -4 }, { 3682, 10, -4 }, { 8385, 10, -4 }, { 23788, 10, -4 }, { 16906, 10, -4 }, { -12772, 10, -4 }, { 22523, 10, -4 }, { 769, 10, -4 }, { -18471, 10, -4 }, { -2001, 10, -4 }, { 13901, 10, -4 }, { -2062, 10, -4 }, { -25384, 10, -4 }, { 28403, 10, -4 }, { -6117, 10, -4 }, { -1558, 10, -3 }, { 17065, 10, -4 }, { -1467, 10, -3 }, { -26269, 10, -4 }, { -148, 10, -3 }, { 8968, 10, -4 }, { -6994, 10, -4 }, { -6746, 10, -4 }, { 21774, 10, -4 }, { 18838, 10, -4 }, { -1039, 10, -4 }, { 31211, 10, -4 }, { 23739, 10, -4 }, { 27556, 10, -4 }, { 32726, 10, -4 }, { 23538, 10, -4 }, { 8017, 10, -4 }, { -25848, 10, -4 }, { 6812, 10, -4 }, { 22041, 10, -4 }, { -6478, 10, -4 }, { -34395, 10, -4 }, { 2151, 10, -3 }, { 29123, 10, -4 }, { 38281, 10, -4 }, { -20894, 10, -4 }, { 7079, 10, -4 }, { 2366, 10, -3 }, { 16508, 10, -4 }, { -36093, 10, -4 }, { 13334, 10, -4 }, { -15139, 10, -4 }, { 1131, 10, -4 }, { -1061, 10, -3 }, { -14822, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0384F61E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1111975, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35659, 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 { "10032420 55 18335128774461611505", "10670039 82 18410299077923606172", "10871710 139 18335707083487037089", "10940486 97 17916294108765579919", "10985338 15 17337337185572937953", "11421498 54 18188196608137284155", "11477941 20 18342738529161386244", "11513181 2 18193286187132471446", "12107698 1 18412829097023479060", "12788726 201 18334577919019745738", "13617811 41 18412261740169965343", "13782708 43 17275105016113130438", "13911987 19 18040156231958689915", "14068700 675 18408886247704256405", "14114211 80 17480031791245251840", "14294032 229 18268717099940077385", "14556957 393 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"46194498 28 17632293510811580128", "469060 322 18408890603407301497", "497634 4 17060071310548848106", "5252454 2 17981055106621968944", "563151 74 14923942354037080224", "57527306 92 18335141999066576687", "6058803 2 17828194398615641739", "6608658 132 18336266760422171309" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72176, 10, -2 }, { 1748, 10, -2 }, { 485, 10, -2 }, { 248, 10, -2 }, { 1057, 10, -2 }, { 834, 10, -2 }, { 42, 10, -2 }, { -511, 10, -2 }, { -1072, 10, -2 }, { -543, 10, -2 }, { 33, 10, -2 }, { 368, 10, -2 }, { -105, 10, -2 }, { -115, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1529281, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 41, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 12, 19, 22, 26, 24, 21, 6, 13, 23, 15, 25, 10, 4, 14, 8, 20, 11, 16, 9, 7, 17, 5, 2, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.18", "10 0.2", "11 0.04", "12 -0.14", "13 0.1", "14 -0.11", "15 -0.14", "16 0.37", "17 -0.15", "18 0.1", "19 0.14", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "27 0.18", "28 -0.15", "3 -0.08", "30 0.18", "31 -0.15", "32 -0.14", "33 -0.15", "34 -0.15", "35 0.14", "38 0.15", "4 -0.2", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.18", "53 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "7 0.66", "8 0.33", "9 0.33" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 64, 10, -1 } }, { 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 { "7", "1 29 hydrophobe", "1 6 cation", "5 3 5 8 9 11 rings", "5 4 6 10 13 18 rings", "6 13 18 22 25 30 31 rings", "6 15 23 24 32 33 34 rings", "6 8 11 20 21 27 28 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }