PC-Compounds ::= { { id { id cid 46903217 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { s, s, s, o, o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 25, 26, 28, 28, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44, 44, 45 }, aid2 { 8, 9, 14, 28, 36, 43, 37, 45, 18, 27, 19, 29, 22, 23, 27, 29, 13, 17, 22, 20, 23, 21, 25, 27, 36, 57, 29, 37, 60, 18, 21, 46, 19, 47, 20, 48, 49, 50, 51, 52, 24, 26, 26, 53, 30, 54, 55, 56, 31, 32, 38, 33, 58, 34, 59, 35, 61, 35, 62, 39, 40, 41, 63, 64, 65, 66, 42, 67, 44, 68, 43, 69, 70, 45, 71, 72 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, double, double, double, 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, double, single, single, single, single, single, double, single, triple, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 17, above 12, top 18, bottom 21, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 19, bottom 17, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 5, top 20, bottom 18, below 48, parity counterclockwise, type tetrahedral } }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -41287, 10, -4 }, { 54552, 10, -4 }, { 61436, 10, -4 }, { 20456, 10, -4 }, { 23823, 10, -4 }, { -16908, 10, -4 }, { -1106, 10, -3 }, { -50051, 10, -4 }, { -39145, 10, -4 }, { 21619, 10, -4 }, { 16893, 10, -4 }, { -7023, 10, -4 }, { -4831, 10, -4 }, { -26055, 10, -4 }, { 35302, 10, -4 }, { 38763, 10, -4 }, { -344, 10, -3 }, { 10122, 10, -4 }, { 10831, 10, -4 }, { 775, 10, -3 }, { -14724, 10, -4 }, { -14981, 10, -4 }, { -12194, 10, -4 }, { -22259, 10, -4 }, { -26314, 10, -4 }, { -21454, 10, -4 }, { 25506, 10, -4 }, { -47716, 10, -4 }, { 25721, 10, -4 }, { -27733, 10, -4 }, { -58644, 10, -4 }, { -41872, 10, -4 }, { -63728, 10, -4 }, { -46957, 10, -4 }, { -57883, 10, -4 }, { 43122, 10, -4 }, { 44969, 10, -4 }, { -28893, 10, -4 }, { -63321, 10, -4 }, { 43234, 10, -4 }, { 40014, 10, -4 }, { 52831, 10, -4 }, { 59688, 10, -4 }, { 49867, 10, -4 }, { 61975, 10, -4 }, { -2619, 10, -4 }, { 11645, 10, -4 }, { 3226, 10, -4 }, { 15699, 10, -4 }, { 7659, 10, -4 }, { -17692, 10, -4 }, { -11315, 10, -4 }, { -28833, 10, -4 }, { -17022, 10, -4 }, { -34317, 10, -4 }, { -27157, 10, -4 }, { 37285, 10, -4 }, { -63367, 10, -4 }, { -33492, 10, -4 }, { 44814, 10, -4 }, { -72229, 10, -4 }, { -42334, 10, -4 }, { -29921, 10, -4 }, { -74089, 10, -4 }, { -61864, 10, -4 }, { -5831, 10, -3 }, { 36817, 10, -4 }, { 29851, 10, -4 }, { 54615, 10, -4 }, { 67467, 10, -4 }, { 48161, 10, -4 }, { 71113, 10, -4 } }, y { { -5868, 10, -4 }, { -44638, 10, -4 }, { 43951, 10, -4 }, { -11306, 10, -4 }, { 146, 10, -2 }, { -33407, 10, -4 }, { 1465, 10, -4 }, { -17068, 10, -4 }, { -1867, 10, -4 }, { -14344, 10, -4 }, { 30598, 10, -4 }, { -13842, 10, -4 }, { -5107, 10, -4 }, { -8403, 10, -4 }, { -26141, 10, -4 }, { 30051, 10, -4 }, { -8714, 10, -4 }, { -1607, 10, -4 }, { 8812, 10, -4 }, { 2273, 10, -4 }, { 128, 10, -4 }, { -25108, 10, -4 }, { -6059, 10, -4 }, { -2664, 10, -3 }, { -11181, 10, -4 }, { -17475, 10, -4 }, { -17092, 10, -4 }, { 8207, 10, -4 }, { 25714, 10, -4 }, { -25534, 10, -4 }, { 6755, 10, -4 }, { 20747, 10, -4 }, { 17842, 10, -4 }, { 31835, 10, -4 }, { 30383, 10, -4 }, { -34328, 10, -4 }, { 41106, 10, -4 }, { -37299, 10, -4 }, { 42238, 10, -4 }, { -35599, 10, -4 }, { 50373, 10, -4 }, { -45163, 10, -4 }, { -50836, 10, -4 }, { 59935, 10, -4 }, { 57613, 10, -4 }, { -1751, 10, -3 }, { 348, 10, -3 }, { 16558, 10, -4 }, { -4707, 10, -4 }, { 9929, 10, -4 }, { 7312, 10, -4 }, { 6149, 10, -4 }, { -352, 10, -2 }, { -7832, 10, -4 }, { -5615, 10, -4 }, { -18529, 10, -4 }, { -27197, 10, -4 }, { -2892, 10, -4 }, { 22191, 10, -4 }, { 24776, 10, -4 }, { 16582, 10, -4 }, { 41557, 10, -4 }, { -47737, 10, -4 }, { 41218, 10, -4 }, { 51416, 10, -4 }, { 43363, 10, -4 }, { -30027, 10, -4 }, { 5044, 10, -3 }, { -4775, 10, -3 }, { -58326, 10, -4 }, { 68102, 10, -4 }, { 63286, 10, -4 } }, z { { -1583, 10, -4 }, { 3973, 10, -4 }, { -5119, 10, -4 }, { -4738, 10, -4 }, { -14097, 10, -4 }, { -8858, 10, -4 }, { -48707, 10, -4 }, { 1316, 10, -4 }, { -15369, 10, -4 }, { 17899, 10, -4 }, { 7, 10, -2 }, { -16469, 10, -4 }, { -27354, 10, -4 }, { 624, 10, -3 }, { 3013, 10, -4 }, { -763, 10, -3 }, { -3108, 10, -4 }, { -28, 10, -2 }, { -13841, 10, -4 }, { -27184, 10, -4 }, { 2335, 10, -4 }, { -17744, 10, -4 }, { -39031, 10, -4 }, { -30469, 10, -4 }, { 20878, 10, -4 }, { -40071, 10, -4 }, { 6612, 10, -4 }, { 7032, 10, -4 }, { -6246, 10, -4 }, { 23379, 10, -4 }, { 15579, 10, -4 }, { 5251, 10, -4 }, { 22344, 10, -4 }, { 12015, 10, -4 }, { 20564, 10, -4 }, { 11475, 10, -4 }, { -1382, 10, -4 }, { 2547, 10, -3 }, { 27797, 10, -4 }, { 25192, 10, -4 }, { 7526, 10, -4 }, { 296, 10, -2 }, { 19086, 10, -4 }, { 11332, 10, -4 }, { 5189, 10, -4 }, { 3418, 10, -4 }, { 6802, 10, -4 }, { -12198, 10, -4 }, { -30125, 10, -4 }, { -35037, 10, -4 }, { -5356, 10, -4 }, { 10836, 10, -4 }, { -31513, 10, -4 }, { 25638, 10, -4 }, { 25818, 10, -4 }, { -49234, 10, -4 }, { -69, 10, -2 }, { 17175, 10, -4 }, { -1483, 10, -4 }, { -13864, 10, -4 }, { 28996, 10, -4 }, { 10527, 10, -4 }, { 27313, 10, -4 }, { 29523, 10, -4 }, { 21999, 10, -4 }, { 37463, 10, -4 }, { 31888, 10, -4 }, { 11239, 10, -4 }, { 39956, 10, -4 }, { 19557, 10, -4 }, { 18226, 10, -4 }, { 6262, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CBAFB100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 912167, 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 { 71095, 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 { "10985338 8 17561093518226040420", "12988421 55 17900806460774964468", "15219462 58 18188497989670129327", "17974551 9 18261125070923592675", "17980427 26 18338795723529424580", "21987483 16 18190479297877827019", "22440779 20 16807294583750160861", "23191077 185 17917433189019939268", "3552219 110 17535487932967610446", "484985 159 11243619684621027269", "563151 74 18262524821865337401", "57527358 35 18411421722092758387", "6058803 2 18271509996675821958" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 86577, 10, -2 }, { 1574, 10, -2 }, { 914, 10, -2 }, { 407, 10, -2 }, { 44, 10, -2 }, { 848, 10, -2 }, { -422, 10, -2 }, { 1078, 10, -2 }, { 1414, 10, -2 }, { 2162, 10, -2 }, { 662, 10, -2 }, { -341, 10, -2 }, { -324, 10, -2 }, { -766, 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 { 1815005, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 486, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 67, 64, 40, 13, 11, 78, 27, 71, 55, 39, 51, 46, 33, 43, 73, 18, 48, 56, 5, 75, 26, 19, 38, 35, 22, 59, 74, 6, 50, 42, 24, 61, 21, 69, 62, 31, 60, 32, 34, 77, 76, 53, 44, 63, 12, 16, 66, 23, 20, 10, 25, 37, 3, 29, 41, 68, 36, 15, 30, 4, 45, 70, 54, 57, 49, 7, 8, 65, 2, 47, 9, 72, 52, 14, 28, 58, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "60", "1 1.45", "10 -0.57", "11 -0.57", "12 -0.36", "13 -0.36", "14 -0.85", "15 -0.49", "16 -0.49", "17 0.3", "18 0.28", "19 0.28", "2 -0.08", "20 0.3", "21 0.36", "22 0.62", "23 0.62", "24 -0.14", "25 0.56", "26 -0.14", "27 0.78", "28 -0.01", "29 0.78", "3 -0.08", "30 -0.2", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.14", "36 0.1", "37 0.1", "38 -0.18", "39 0.14", "4 -0.43", "40 -0.15", "41 -0.15", "42 -0.15", "43 -0.11", "44 -0.15", "45 -0.11", "5 -0.43", "53 0.15", "56 0.15", "57 0.37", "58 0.15", "59 0.15", "6 -0.57", "60 0.37", "61 0.15", "62 0.15", "63 0.18", "67 0.15", "68 0.15", "69 0.15", "7 -0.57", "70 0.15", "71 0.15", "72 0.15", "8 -0.65", "9 -0.65" } }, { 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 { 138, 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 { "14", "1 10 acceptor", "1 11 acceptor", "1 15 donor", "1 16 donor", "1 38 hydrophobe", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 2 36 40 42 43 rings", "5 3 37 41 44 45 rings", "6 12 13 17 18 19 20 rings", "6 12 13 22 23 24 26 rings", "6 28 31 32 33 34 35 rings" } } }, count { heavy-atom 45, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }