PC-Compounds ::= { { id { id cid 69737409 }, 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 }, element { o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 12, 13, 13, 36, 14, 37, 16, 41, 18, 42, 19, 46, 20, 50, 21, 51, 22, 11, 22, 34, 12, 14, 25, 16, 26, 15, 17, 15, 27, 28, 29, 19, 30, 18, 31, 32, 20, 33, 21, 35, 23, 38, 39, 40, 24, 43, 44, 45, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 10, top 12, bottom 14, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 16, bottom 11, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 2, bottom 15, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 15, bottom 11, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 12, bottom 19, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 17, bottom 20, below 33, parity any, type tetrahedral }, tetrahedral { center 19, above 6, top 16, bottom 21, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 18, bottom 23, below 38, parity any, 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 }, conformers { { x { { -4313, 10, -4 }, { -11984, 10, -4 }, { 22169, 10, -4 }, { 13679, 10, -4 }, { -37681, 10, -4 }, { 1194, 10, -4 }, { -51792, 10, -4 }, { -3629, 10, -4 }, { 4353, 10, -3 }, { 31931, 10, -4 }, { 18815, 10, -4 }, { 8802, 10, -4 }, { -9646, 10, -4 }, { 13943, 10, -4 }, { -545, 10, -4 }, { 12564, 10, -4 }, { -23364, 10, -4 }, { -32737, 10, -4 }, { 2425, 10, -4 }, { -44478, 10, -4 }, { 6408, 10, -4 }, { 43174, 10, -4 }, { -5401, 10, -3 }, { 55545, 10, -4 }, { 19632, 10, -4 }, { 8396, 10, -4 }, { 14825, 10, -4 }, { -4141, 10, -4 }, { -677, 10, -4 }, { 22366, 10, -4 }, { -22052, 10, -4 }, { -27895, 10, -4 }, { -27374, 10, -4 }, { 32841, 10, -4 }, { -7469, 10, -4 }, { -19075, 10, -4 }, { 18876, 10, -4 }, { -4058, 10, -3 }, { 15854, 10, -4 }, { 7325, 10, -4 }, { 22613, 10, -4 }, { -4314, 10, -3 }, { -58946, 10, -4 }, { -61981, 10, -4 }, { -48773, 10, -4 }, { -5417, 10, -4 }, { 53707, 10, -4 }, { 63747, 10, -4 }, { 5837, 10, -3 }, { -58949, 10, -4 }, { -832, 10, -4 } }, y { { -144, 10, -3 }, { -13623, 10, -4 }, { -33169, 10, -4 }, { 13921, 10, -4 }, { -5437, 10, -4 }, { 26508, 10, -4 }, { -15007, 10, -4 }, { 49373, 10, -4 }, { -4927, 10, -4 }, { -6753, 10, -4 }, { -9344, 10, -4 }, { 1547, 10, -4 }, { -13824, 10, -4 }, { -232, 10, -2 }, { -25476, 10, -4 }, { 15222, 10, -4 }, { -15445, 10, -4 }, { -3803, 10, -4 }, { 26147, 10, -4 }, { -2763, 10, -4 }, { 40174, 10, -4 }, { -4766, 10, -4 }, { 8608, 10, -4 }, { -2525, 10, -4 }, { -9689, 10, -4 }, { 2178, 10, -4 }, { -24285, 10, -4 }, { -34906, 10, -4 }, { -26762, 10, -4 }, { 1822, 10, -3 }, { -15838, 10, -4 }, { -24893, 10, -4 }, { 5744, 10, -4 }, { -645, 10, -3 }, { 2382, 10, -3 }, { -7318, 10, -4 }, { -4184, 10, -3 }, { -1221, 10, -4 }, { 43234, 10, -4 }, { 40717, 10, -4 }, { 10651, 10, -4 }, { -13484, 10, -4 }, { 6872, 10, -4 }, { 9313, 10, -4 }, { 18207, 10, -4 }, { 33299, 10, -4 }, { 5191, 10, -4 }, { 757, 10, -4 }, { -11857, 10, -4 }, { -1415, 10, -3 }, { 58193, 10, -4 } }, z { { 1271, 10, -4 }, { -17599, 10, -4 }, { 2222, 10, -4 }, { 16176, 10, -4 }, { -13656, 10, -4 }, { -15847, 10, -4 }, { 9498, 10, -4 }, { -1261, 10, -4 }, { 15127, 10, -4 }, { -4975, 10, -4 }, { 541, 10, -4 }, { -363, 10, -3 }, { -3514, 10, -4 }, { -3822, 10, -4 }, { 501, 10, -4 }, { 203, 10, -3 }, { 3019, 10, -4 }, { -367, 10, -4 }, { -1583, 10, -4 }, { 9494, 10, -4 }, { 2951, 10, -4 }, { 2851, 10, -4 }, { 5999, 10, -4 }, { -5425, 10, -4 }, { 11477, 10, -4 }, { -14583, 10, -4 }, { -14704, 10, -4 }, { -3801, 10, -4 }, { 1141, 10, -3 }, { -1891, 10, -4 }, { 13909, 10, -4 }, { -246, 10, -4 }, { -135, 10, -4 }, { -15091, 10, -4 }, { 253, 10, -3 }, { -19608, 10, -4 }, { -698, 10, -4 }, { 19623, 10, -4 }, { -1664, 10, -4 }, { 13839, 10, -4 }, { 18169, 10, -4 }, { -13811, 10, -4 }, { -3623, 10, -4 }, { 13482, 10, -4 }, { 5617, 10, -4 }, { -1803, 10, -3 }, { -12957, 10, -4 }, { 102, 10, -3 }, { -10373, 10, -4 }, { 16025, 10, -4 }, { 1729, 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 "04281BC100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 570986, 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 { 91432, 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 { "10006869 2 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18194406829803722805", "20739085 24 18337393837287410944", "21033648 29 17774994691973244971", "21041028 32 18410295817500603301", "21285901 2 17916604041820768238", "21330990 113 18340200804694836712", "21421861 104 17970626277608616522", "21641784 216 18042985202478422508", "21709351 56 18341327881865862591", "23402539 116 18272647948218698934", "23558518 356 17909261726018869983", "23559900 14 18337107986298201515", "266924 87 18267020549350631694", "34934 24 18341611494924312358", "350125 39 17977673326735282579", "352729 6 16608551706968802526", "474 4 18196646513773018291", "5939293 188 18339646762308141916", "59554788 170 18198632033983468126", "7495541 125 17968949715628459595", "81228 2 18190470350606301968", "9777508 108 17690560788689054216", "9981440 41 17115778372239723033" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4361, 10, -1 }, { 91, 10, -1 }, { 43, 10, -1 }, { 114, 10, -2 }, { 372, 10, -2 }, { 585, 10, -2 }, { 1, 10, -1 }, { -324, 10, -2 }, { -212, 10, -2 }, { -8, 10, -1 }, { 27, 10, -2 }, { 13, 10, -2 }, { 8, 10, -2 }, { 2, 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 { 870111, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2552, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 37, 60, 77, 62, 28, 47, 68, 93, 52, 66, 53, 73, 49, 75, 87, 65, 33, 89, 74, 86, 103, 7, 85, 90, 59, 58, 104, 43, 78, 98, 67, 39, 17, 54, 97, 6, 45, 26, 50, 88, 29, 80, 99, 105, 32, 61, 107, 27, 106, 102, 69, 63, 41, 36, 71, 15, 23, 51, 94, 42, 72, 20, 84, 31, 64, 19, 76, 56, 9, 70, 101, 108, 34, 91, 14, 11, 10, 13, 16, 22, 8, 48, 83, 82, 25, 46, 18, 2, 109, 21, 12, 30, 96, 40, 5, 38, 24, 92, 95, 100, 79, 35, 44, 55, 57, 3, 81, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.56", "10 -0.73", "11 0.3", "12 0.28", "13 0.56", "14 0.28", "16 0.28", "18 0.28", "19 0.28", "2 -0.68", "20 0.28", "21 0.28", "22 0.57", "24 0.06", "3 -0.68", "34 0.37", "36 0.4", "37 0.4", "4 -0.68", "41 0.4", "42 0.4", "46 0.4", "5 -0.68", "50 0.4", "51 0.4", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.57" } }, { 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 { 92, 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 { "18", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "6 1 11 12 13 14 15 rings" } } }, count { heavy-atom 24, atom-chiral 8, atom-chiral-def 6, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }