PC-Compounds ::= { { id { id cid 70252502 }, 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 }, element { o, 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, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 13, 16, 13, 17, 12, 40, 14, 41, 15, 44, 18, 46, 19, 47, 22, 48, 23, 49, 24, 20, 24, 45, 13, 14, 26, 27, 15, 28, 16, 29, 21, 30, 18, 19, 31, 20, 32, 22, 33, 23, 34, 35, 36, 37, 38, 39, 42, 43, 25, 50, 51, 52 }, order { 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, 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 12, above 3, top 14, bottom 13, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 2, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 12, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 14, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 21, bottom 15, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 19, bottom 18, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 6, top 17, bottom 20, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 7, top 17, bottom 22, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 11, top 23, bottom 18, below 34, 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 }, conformers { { x { { 12107, 10, -4 }, { 6, 10, -2 }, { 25048, 10, -4 }, { 4833, 10, -3 }, { 35143, 10, -4 }, { -33699, 10, -4 }, { -18645, 10, -4 }, { -5102, 10, -4 }, { -38074, 10, -4 }, { -12842, 10, -4 }, { -21994, 10, -4 }, { 24466, 10, -4 }, { 12398, 10, -4 }, { 37415, 10, -4 }, { 36216, 10, -4 }, { 2371, 10, -3 }, { -9907, 10, -4 }, { -23524, 10, -4 }, { -8736, 10, -4 }, { -24971, 10, -4 }, { 21519, 10, -4 }, { -1047, 10, -3 }, { -38838, 10, -4 }, { -16179, 10, -4 }, { -13973, 10, -4 }, { 23299, 10, -4 }, { 13041, 10, -4 }, { 39741, 10, -4 }, { 45274, 10, -4 }, { 24573, 10, -4 }, { -8998, 10, -4 }, { -2541, 10, -3 }, { 101, 10, -3 }, { -17513, 10, -4 }, { 18111, 10, -4 }, { 13748, 10, -4 }, { 3063, 10, -3 }, { -21047, 10, -4 }, { -514, 10, -3 }, { 26085, 10, -4 }, { 56321, 10, -4 }, { -42338, 10, -4 }, { -46196, 10, -4 }, { 36498, 10, -4 }, { -25015, 10, -4 }, { -3433, 10, -3 }, { -17764, 10, -4 }, { -6452, 10, -4 }, { -47012, 10, -4 }, { -2355, 10, -3 }, { -7172, 10, -4 }, { -9685, 10, -4 } }, y { { 9273, 10, -4 }, { -8863, 10, -4 }, { -23081, 10, -4 }, { -5448, 10, -4 }, { 18841, 10, -4 }, { -11336, 10, -4 }, { -29899, 10, -4 }, { -4935, 10, -3 }, { 21964, 10, -4 }, { 32664, 10, -4 }, { 14764, 10, -4 }, { -8827, 10, -4 }, { -4822, 10, -4 }, { -3408, 10, -4 }, { 11529, 10, -4 }, { 14131, 10, -4 }, { -12126, 10, -4 }, { -8488, 10, -4 }, { -2698, 10, -3 }, { 6288, 10, -4 }, { 28971, 10, -4 }, { -36567, 10, -4 }, { 9798, 10, -4 }, { 27222, 10, -4 }, { 33749, 10, -4 }, { -5351, 10, -4 }, { -9912, 10, -4 }, { -8921, 10, -4 }, { 1503, 10, -3 }, { 8931, 10, -4 }, { -6268, 10, -4 }, { -14651, 10, -4 }, { -2885, 10, -3 }, { 8483, 10, -4 }, { 34291, 10, -4 }, { 3024, 10, -3 }, { 33721, 10, -4 }, { -37948, 10, -4 }, { -32955, 10, -4 }, { -2638, 10, -3 }, { -1929, 10, -4 }, { 2032, 10, -4 }, { 11022, 10, -4 }, { 28248, 10, -4 }, { 11621, 10, -4 }, { -20995, 10, -4 }, { -39299, 10, -4 }, { -55024, 10, -4 }, { 23824, 10, -4 }, { 37351, 10, -4 }, { 42236, 10, -4 }, { 26617, 10, -4 } }, z { { -3842, 10, -4 }, { 5284, 10, -4 }, { 7359, 10, -4 }, { 9719, 10, -4 }, { 9995, 10, -4 }, { -7166, 10, -4 }, { -17576, 10, -4 }, { 911, 10, -4 }, { 19558, 10, -4 }, { 7054, 10, -4 }, { -4663, 10, -4 }, { 687, 10, -3 }, { -1661, 10, -4 }, { 792, 10, -4 }, { -224, 10, -3 }, { -10704, 10, -4 }, { -3796, 10, -4 }, { 2514, 10, -4 }, { -774, 10, -3 }, { 6753, 10, -4 }, { -13411, 10, -4 }, { 4074, 10, -4 }, { 12177, 10, -4 }, { -3439, 10, -4 }, { -16822, 10, -4 }, { 17199, 10, -4 }, { -11373, 10, -4 }, { -8405, 10, -4 }, { -7325, 10, -4 }, { -20331, 10, -4 }, { -13061, 10, -4 }, { 11384, 10, -4 }, { -12388, 10, -4 }, { 145, 10, -2 }, { -4468, 10, -4 }, { -20996, 10, -4 }, { -17178, 10, -4 }, { 6535, 10, -4 }, { 1292, 10, -3 }, { -173, 10, -3 }, { 5438, 10, -4 }, { 19055, 10, -4 }, { 4158, 10, -4 }, { 7956, 10, -4 }, { -13844, 10, -4 }, { -8028, 10, -4 }, { -19906, 10, -4 }, { 8692, 10, -4 }, { 22905, 10, -4 }, { -20685, 10, -4 }, { -15718, 10, -4 }, { -23916, 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 "042FF7D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 621572, 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 { 96532, 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 { "1100329 8 17907024229015492419", "12553582 1 17618793890991238422", "12633257 1 18272090470175094496", "12788726 201 18056486277554704823", "13140716 1 18264772249713460600", "14178342 30 18265040513687643842", "14251757 5 18339101332075149134", "14363568 33 17763479321938229298", "16728300 4 17534044281977827610", "19591789 44 18048879589888990662", "20261772 1 18335710411823122712", "20905425 154 17044592699707630661", "21033648 29 18198043812627022280", "21524375 3 18271246023864830955", "21731228 192 18341337686621837587", "2334 1 17831866024671049020", "23402539 116 18200582709476594487", "23557571 272 17915468396485515056", "2748010 2 17328873089073931101", "350125 39 18265057942042483872", "58807428 26 18340215081049967083", "6438718 38 17988645245683141687", "7064713 232 18271251525570543257", "7471813 234 17479722162709462366", "7832392 63 18337957887005212678", "81228 2 18198049490293913299", "9862522 239 18191572065325395500" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45081, 10, -2 }, { 679, 10, -2 }, { 518, 10, -2 }, { 135, 10, -2 }, { 389, 10, -2 }, { 282, 10, -2 }, { 8, 10, -2 }, { -209, 10, -2 }, { -239, 10, -2 }, { -273, 10, -2 }, { 118, 10, -2 }, { -63, 10, -2 }, { -59, 10, -2 }, { -165, 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 { 896849, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2638, 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, 62, 37, 55, 35, 36, 13, 28, 42, 67, 25, 73, 54, 40, 89, 52, 26, 43, 39, 23, 16, 27, 90, 77, 80, 22, 30, 59, 21, 46, 60, 78, 47, 56, 14, 53, 71, 86, 51, 68, 74, 17, 81, 32, 38, 3, 49, 45, 6, 63, 19, 84, 83, 65, 76, 87, 58, 20, 69, 4, 64, 12, 5, 15, 24, 10, 70, 75, 50, 61, 18, 34, 66, 31, 48, 79, 11, 41, 85, 82, 88, 72, 33, 8, 9, 2, 57, 29, 44, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.56", "10 -0.57", "11 -0.73", "12 0.28", "13 0.56", "14 0.28", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.3", "22 0.28", "23 0.28", "24 0.57", "25 0.06", "3 -0.68", "4 -0.68", "40 0.4", "41 0.4", "44 0.4", "45 0.37", "46 0.4", "47 0.4", "48 0.4", "49 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 102, 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 { "19", "1 1 acceptor", "1 10 acceptor", "1 11 donor", "1 2 acceptor", "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", "1 9 donor", "6 1 12 13 14 15 16 rings" } } }, count { heavy-atom 25, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }