PC-Compounds ::= { { id { id cid 60034050 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25 }, aid2 { 8, 40, 10, 41, 21, 54, 24, 55, 24, 7, 8, 26, 27, 9, 28, 29, 10, 30, 11, 31, 32, 12, 33, 13, 34, 35, 14, 36, 37, 38, 39, 15, 42, 16, 43, 19, 44, 18, 20, 45, 46, 24, 47, 48, 22, 49, 21, 50, 23, 25, 51, 25, 52, 53 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 10, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 12, below 33, parity clockwise, type tetrahedral }, planar { left 12, ltop 10, lbottom 36, right 14, rtop 42, rbottom 15, parity opposite, type planar }, planar { left 15, ltop 14, lbottom 43, right 16, rtop 44, rbottom 19, parity opposite, type planar }, planar { left 19, ltop 16, lbottom 49, right 22, rtop 25, rbottom 51, parity same, type planar }, planar { left 20, ltop 17, lbottom 50, right 21, rtop 3, rbottom 23, parity same, type planar }, planar { left 23, ltop 21, lbottom 52, right 25, rtop 53, rbottom 22, 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 }, conformers { { x { { 72744, 10, -4 }, { 56587, 10, -4 }, { -38406, 10, -4 }, { -90084, 10, -4 }, { -87423, 10, -4 }, { 62209, 10, -4 }, { 54983, 10, -4 }, { 64845, 10, -4 }, { 53642, 10, -4 }, { 52328, 10, -4 }, { 46861, 10, -4 }, { 43152, 10, -4 }, { 4572, 10, -3 }, { 30067, 10, -4 }, { 2153, 10, -3 }, { 8483, 10, -4 }, { -67371, 10, -4 }, { -74209, 10, -4 }, { -47, 10, -4 }, { -57187, 10, -4 }, { -4413, 10, -3 }, { -13137, 10, -4 }, { -34881, 10, -4 }, { -84442, 10, -4 }, { -21834, 10, -4 }, { 56648, 10, -4 }, { 71868, 10, -4 }, { 45014, 10, -4 }, { 60564, 10, -4 }, { 70994, 10, -4 }, { 47927, 10, -4 }, { 63604, 10, -4 }, { 46932, 10, -4 }, { 36822, 10, -4 }, { 52486, 10, -4 }, { 47865, 10, -4 }, { 55613, 10, -4 }, { 39837, 10, -4 }, { 40802, 10, -4 }, { 80921, 10, -4 }, { 62347, 10, -4 }, { 25275, 10, -4 }, { 26167, 10, -4 }, { 4036, 10, -4 }, { -62827, 10, -4 }, { -74823, 10, -4 }, { -79304, 10, -4 }, { -66764, 10, -4 }, { 4797, 10, -4 }, { -61221, 10, -4 }, { -17839, 10, -4 }, { -39166, 10, -4 }, { -17443, 10, -4 }, { -45264, 10, -4 }, { -96799, 10, -4 } }, y { { -14821, 10, -4 }, { -21175, 10, -4 }, { 499, 10, -3 }, { 329, 10, -3 }, { 20995, 10, -4 }, { 6393, 10, -4 }, { 18888, 10, -4 }, { -4377, 10, -4 }, { 29444, 10, -4 }, { -10673, 10, -4 }, { 42316, 10, -4 }, { -16975, 10, -4 }, { 52934, 10, -4 }, { -14709, 10, -4 }, { -20977, 10, -4 }, { -18058, 10, -4 }, { 7623, 10, -4 }, { 732, 10, -4 }, { -24377, 10, -4 }, { -1398, 10, -4 }, { -2716, 10, -4 }, { -22225, 10, -4 }, { -11714, 10, -4 }, { 9667, 10, -4 }, { -13077, 10, -4 }, { 2063, 10, -4 }, { 9403, 10, -4 }, { 16213, 10, -4 }, { 23087, 10, -4 }, { -8, 10, -3 }, { 25242, 10, -4 }, { 31902, 10, -4 }, { -3268, 10, -4 }, { 3996, 10, -3 }, { 46481, 10, -4 }, { -24448, 10, -4 }, { 55822, 10, -4 }, { 49253, 10, -4 }, { 6188, 10, -3 }, { -10796, 10, -4 }, { -17178, 10, -4 }, { -7326, 10, -4 }, { -28336, 10, -4 }, { -10682, 10, -4 }, { 17085, 10, -4 }, { 1038, 10, -3 }, { -8356, 10, -4 }, { -2006, 10, -4 }, { -31718, 10, -4 }, { -7704, 10, -4 }, { -27999, 10, -4 }, { -17704, 10, -4 }, { -7174, 10, -4 }, { 10236, 10, -4 }, { 8868, 10, -4 } }, z { { 3769, 10, -4 }, { 24719, 10, -4 }, { 173, 10, -3 }, { 24073, 10, -4 }, { 10024, 10, -4 }, { -111, 10, -3 }, { 4077, 10, -4 }, { 9541, 10, -4 }, { -6937, 10, -4 }, { 15951, 10, -4 }, { -2192, 10, -4 }, { 5846, 10, -4 }, { -1302, 10, -3 }, { 3878, 10, -4 }, { -5968, 10, -4 }, { -7203, 10, -4 }, { -4867, 10, -4 }, { 6931, 10, -4 }, { -17051, 10, -4 }, { -11271, 10, -4 }, { -8275, 10, -4 }, { -19141, 10, -4 }, { -14971, 10, -4 }, { 13495, 10, -4 }, { -12027, 10, -4 }, { -952, 10, -3 }, { -5389, 10, -4 }, { 7753, 10, -4 }, { 12529, 10, -4 }, { 17549, 10, -4 }, { -15306, 10, -4 }, { -10823, 10, -4 }, { 21954, 10, -4 }, { 1536, 10, -4 }, { 6249, 10, -4 }, { -55, 10, -3 }, { -16709, 10, -4 }, { -21484, 10, -4 }, { -9076, 10, -4 }, { 382, 10, -4 }, { 31458, 10, -4 }, { 10292, 10, -4 }, { -12493, 10, -4 }, { -591, 10, -4 }, { -1707, 10, -4 }, { -12437, 10, -4 }, { 352, 10, -3 }, { 14499, 10, -4 }, { -2348, 10, -3 }, { -19194, 10, -4 }, { -27094, 10, -4 }, { -22993, 10, -4 }, { -4052, 10, -4 }, { 6155, 10, -4 }, { 28548, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03940C0200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 277876, 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 { 50815, 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 { "13512321 179 18273218611843882104", "13885169 86 18411979204093531382", "15357212 105 18044099175418949308", "16992779 147 18115866468417994012", "1768 23 18271804661465144878", "19302320 297 18411138030754322628", "20691028 202 18200869690168374277", "21585482 111 17344914019300117473", "3711267 37 17703796903496750961", "5911458 16 18201721764361699753" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 29, 10, 0 }, { 467, 10, -2 }, { 192, 10, -2 }, { 4921, 10, -2 }, { 76, 10, -1 }, { -59, 10, -2 }, { 1733, 10, -2 }, { -1687, 10, -2 }, { -1129, 10, -2 }, { 203, 10, -2 }, { 15, 10, -1 }, { -66, 10, -2 }, { -597, 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 { 933402, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2929, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 50, 122, 95, 62, 92, 119, 11, 97, 96, 66, 65, 32, 89, 121, 18, 90, 112, 111, 74, 127, 15, 82, 75, 94, 46, 83, 126, 39, 59, 69, 44, 80, 93, 73, 109, 24, 129, 28, 25, 43, 113, 57, 9, 103, 17, 37, 42, 60, 115, 63, 71, 110, 105, 49, 76, 31, 125, 128, 84, 56, 48, 67, 14, 22, 104, 99, 3, 88, 53, 55, 23, 29, 70, 26, 52, 19, 81, 68, 8, 34, 40, 13, 86, 117, 16, 51, 27, 4, 98, 77, 87, 100, 21, 64, 47, 116, 30, 41, 85, 54, 101, 58, 61, 91, 35, 106, 102, 20, 79, 10, 6, 36, 12, 114, 124, 33, 72, 5, 123, 78, 45, 2, 118, 38, 120, 7, 108, 107 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.68", "10 0.42", "12 -0.29", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.14", "18 0.06", "19 -0.15", "2 -0.68", "20 -0.29", "21 0.08", "22 -0.15", "23 -0.15", "24 0.66", "25 -0.15", "3 -0.53", "36 0.15", "4 -0.65", "40 0.4", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.45", "55 0.5", "8 0.28" } }, { 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 { "10", "1 1 acceptor", "1 1 donor", "1 13 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 24 anion", "4 6 7 9 11 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }