PC-Compounds ::= { { id { id cid 5280435 }, 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 }, element { o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 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, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 21, 61, 3, 7, 11, 22, 5, 23, 24, 6, 8, 13, 25, 6, 26, 27, 28, 29, 9, 30, 31, 12, 32, 33, 10, 34, 35, 14, 36, 37, 38, 39, 40, 15, 41, 42, 43, 44, 45, 16, 17, 46, 18, 47, 48, 49, 50, 51, 52, 53, 54, 19, 20, 55, 56, 57, 21, 58, 59, 60 }, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 7, bottom 11, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 6, top 13, bottom 8, below 25, parity counterclockwise, type tetrahedral }, planar { left 18, ltop 15, lbottom 19, right 20, rtop 58, rbottom 21, parity opposite, 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 }, conformers { { x { { 13343, 10, -4 }, { 5197, 10, -4 }, { -10207, 10, -4 }, { -37154, 10, -4 }, { -16228, 10, -4 }, { -31505, 10, -4 }, { 12045, 10, -4 }, { -30803, 10, -4 }, { 27244, 10, -4 }, { 33436, 10, -4 }, { 10074, 10, -4 }, { -35602, 10, -4 }, { -5242, 10, -3 }, { 48632, 10, -4 }, { -28666, 10, -4 }, { 56531, 10, -4 }, { 53881, 10, -4 }, { -13502, 10, -4 }, { -8757, 10, -4 }, { -5237, 10, -4 }, { 9698, 10, -4 }, { 7894, 10, -4 }, { -14579, 10, -4 }, { -13092, 10, -4 }, { -34922, 10, -4 }, { -1169, 10, -3 }, { -13868, 10, -4 }, { -35874, 10, -4 }, { -34882, 10, -4 }, { 7732, 10, -4 }, { 10019, 10, -4 }, { -3282, 10, -3 }, { -19942, 10, -4 }, { 2952, 10, -3 }, { 31704, 10, -4 }, { 28466, 10, -4 }, { 31221, 10, -4 }, { 9318, 10, -4 }, { 4204, 10, -4 }, { 20519, 10, -4 }, { -33762, 10, -4 }, { -46398, 10, -4 }, { -57032, 10, -4 }, { -56661, 10, -4 }, { -5538, 10, -3 }, { 50529, 10, -4 }, { -31562, 10, -4 }, { -32895, 10, -4 }, { 54425, 10, -4 }, { 67305, 10, -4 }, { 54144, 10, -4 }, { 52446, 10, -4 }, { 4863, 10, -3 }, { 64566, 10, -4 }, { -9935, 10, -4 }, { -14609, 10, -4 }, { 1695, 10, -4 }, { -9775, 10, -4 }, { 1389, 10, -3 }, { 14224, 10, -4 }, { 2306, 10, -3 } }, y { { 43432, 10, -4 }, { -29023, 10, -4 }, { -27815, 10, -4 }, { -11451, 10, -4 }, { -24286, 10, -4 }, { -22797, 10, -4 }, { -15597, 10, -4 }, { 218, 10, -3 }, { -15911, 10, -4 }, { -2141, 10, -4 }, { -40338, 10, -4 }, { 13677, 10, -4 }, { -11192, 10, -4 }, { -1169, 10, -4 }, { 26861, 10, -4 }, { -10782, 10, -4 }, { 13102, 10, -4 }, { 27519, 10, -4 }, { 25558, 10, -4 }, { 29559, 10, -4 }, { 30614, 10, -4 }, { -31744, 10, -4 }, { -37262, 10, -4 }, { -20217, 10, -4 }, { -13782, 10, -4 }, { -15233, 10, -4 }, { -3231, 10, -3 }, { -32339, 10, -4 }, { -21238, 10, -4 }, { -7763, 10, -4 }, { -12727, 10, -4 }, { 463, 10, -3 }, { 1406, 10, -4 }, { -19024, 10, -4 }, { -23257, 10, -4 }, { 5228, 10, -4 }, { 825, 10, -4 }, { -37629, 10, -4 }, { -49442, 10, -4 }, { -42855, 10, -4 }, { 11251, 10, -4 }, { 15129, 10, -4 }, { -4483, 10, -4 }, { -2115, 10, -3 }, { -7912, 10, -4 }, { -4097, 10, -4 }, { 29425, 10, -4 }, { 34846, 10, -4 }, { -8994, 10, -4 }, { -9545, 10, -4 }, { -21217, 10, -4 }, { 16708, 10, -4 }, { 19933, 10, -4 }, { 13636, 10, -4 }, { 15094, 10, -4 }, { 31792, 10, -4 }, { 28292, 10, -4 }, { 30721, 10, -4 }, { 23003, 10, -4 }, { 29352, 10, -4 }, { 43728, 10, -4 } }, z { { 1178, 10, -3 }, { -5366, 10, -4 }, { -508, 10, -3 }, { -565, 10, -4 }, { 8565, 10, -4 }, { 8276, 10, -4 }, { -2118, 10, -4 }, { 2876, 10, -4 }, { -4209, 10, -4 }, { -1526, 10, -4 }, { 3726, 10, -4 }, { -6084, 10, -4 }, { 92, 10, -3 }, { -3875, 10, -4 }, { -2342, 10, -4 }, { 5006, 10, -4 }, { -2297, 10, -4 }, { -3579, 10, -4 }, { -17762, 10, -4 }, { 6875, 10, -4 }, { 6778, 10, -4 }, { -15663, 10, -4 }, { -856, 10, -3 }, { -12438, 10, -4 }, { -11049, 10, -4 }, { 12685, 10, -4 }, { 1566, 10, -3 }, { 5052, 10, -4 }, { 1861, 10, -3 }, { -848, 10, -3 }, { 8267, 10, -4 }, { 13381, 10, -4 }, { 1802, 10, -4 }, { -14469, 10, -4 }, { 2558, 10, -4 }, { -7971, 10, -4 }, { 8809, 10, -4 }, { 14305, 10, -4 }, { 2102, 10, -4 }, { 1641, 10, -4 }, { -16611, 10, -4 }, { -4945, 10, -4 }, { -6388, 10, -4 }, { -771, 10, -4 }, { 10942, 10, -4 }, { -1429, 10, -3 }, { 7939, 10, -4 }, { -8584, 10, -4 }, { 15603, 10, -4 }, { 3455, 10, -4 }, { 2746, 10, -4 }, { 7945, 10, -4 }, { -9055, 10, -4 }, { -4635, 10, -4 }, { -20754, 10, -4 }, { -24612, 10, -4 }, { -19313, 10, -4 }, { 16711, 10, -4 }, { 13441, 10, -4 }, { -3063, 10, -4 }, { 12043, 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 "005092B300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 204937, 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 { 30448, 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 { "10670039 82 18263662714012194790", "12038231 1 16393526161779605640", "12596602 18 17022904605163877746", "12645989 146 18272371996839450446", "13140716 1 18122638399124673891", "13402501 40 18411980277756097345", "13615921 28 16916794036211767681", "14251757 5 18192728936863824182", "14251764 38 18048876299537814594", "14466204 15 18410569583417128306", "14647877 51 18197776811626632712", "20765182 40 18338508652363366306", "23558518 356 17261023325624304969", "3524813 1 18272365390883784627", "5047190 48 17260455398273949176", "5047190 69 18341602721381682904", "6433294 58 18195531617514989412", "9543594 6 17907581681168389516", "9981440 41 18260552182273904779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4263, 10, -1 }, { 1009, 10, -2 }, { 586, 10, -2 }, { 102, 10, -2 }, { 937, 10, -2 }, { 2, 10, 0 }, { -12, 10, -2 }, { -124, 10, -2 }, { 13, 10, -2 }, { -99, 10, -2 }, { 93, 10, -2 }, { -15, 10, -2 }, { 52, 10, -2 }, { 98, 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 { 784946, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2705, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 75, 64, 69, 9, 92, 21, 39, 67, 23, 97, 46, 96, 86, 94, 95, 57, 17, 13, 30, 44, 73, 6, 60, 62, 80, 18, 3, 35, 42, 19, 24, 12, 34, 87, 38, 56, 11, 16, 71, 25, 90, 40, 37, 84, 2, 91, 63, 52, 81, 28, 68, 29, 89, 15, 82, 32, 78, 51, 5, 10, 49, 76, 26, 98, 20, 36, 8, 77, 31, 48, 59, 58, 45, 85, 55, 33, 50, 43, 61, 79, 70, 41, 27, 54, 65, 88, 53, 93, 4, 14, 74, 7, 83, 72, 66, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.68", "15 0.14", "18 -0.28", "19 0.14", "20 -0.29", "21 0.42", "58 0.15", "61 0.4" } }, { 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 { 13, 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 { "6", "1 1 acceptor", "1 1 donor", "1 11 hydrophobe", "1 13 hydrophobe", "1 19 hydrophobe", "3 14 16 17 hydrophobe" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }