PC-Compounds ::= { { id { id cid 115212 }, 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 }, element { i, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 20, 14, 19, 19, 23, 13, 49, 21, 55, 22, 56, 24, 57, 26, 58, 25, 30, 61, 31, 32, 15, 16, 25, 15, 17, 39, 40, 41, 18, 42, 43, 18, 24, 26, 20, 44, 21, 45, 22, 46, 23, 47, 29, 48, 27, 30, 28, 28, 31, 32, 50, 51, 52, 53, 54, 33, 34, 34, 35, 36, 37, 59, 38, 60, 38, 62, 63 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 4, top 16, bottom 15, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 15, bottom 17, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 20, bottom 3, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 1, top 19, bottom 21, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 5, top 20, bottom 22, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 6, top 23, bottom 21, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 29, bottom 22, 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 }, conformers { { x { { -44179, 10, -4 }, { -20016, 10, -4 }, { -43392, 10, -4 }, { -23531, 10, -4 }, { -38008, 10, -4 }, { -51553, 10, -4 }, { 2207, 10, -4 }, { 2588, 10, -3 }, { -5699, 10, -4 }, { -28519, 10, -4 }, { 24873, 10, -4 }, { 47957, 10, -4 }, { -15746, 10, -4 }, { -14701, 10, -4 }, { -22482, 10, -4 }, { -157, 10, -3 }, { 193, 10, -4 }, { 6354, 10, -4 }, { -30956, 10, -4 }, { -31384, 10, -4 }, { -36241, 10, -4 }, { -48986, 10, -4 }, { -47351, 10, -4 }, { 8191, 10, -4 }, { -16025, 10, -4 }, { 20251, 10, -4 }, { 22045, 10, -4 }, { 28069, 10, -4 }, { -60411, 10, -4 }, { -29641, 10, -4 }, { 30164, 10, -4 }, { 42668, 10, -4 }, { 44763, 10, -4 }, { 50797, 10, -4 }, { 52575, 10, -4 }, { 64643, 10, -4 }, { 6637, 10, -3 }, { 72391, 10, -4 }, { -15763, 10, -4 }, { -32931, 10, -4 }, { -23269, 10, -4 }, { -2185, 10, -4 }, { 3818, 10, -4 }, { -29511, 10, -4 }, { -21457, 10, -4 }, { -2837, 10, -3 }, { -57608, 10, -4 }, { -39857, 10, -4 }, { -1857, 10, -3 }, { -59077, 10, -4 }, { -68268, 10, -4 }, { -63885, 10, -4 }, { -36037, 10, -4 }, { -34349, 10, -4 }, { -44892, 10, -4 }, { -52216, 10, -4 }, { -6051, 10, -4 }, { 34891, 10, -4 }, { 4812, 10, -3 }, { 69576, 10, -4 }, { -23531, 10, -4 }, { 72425, 10, -4 }, { 83134, 10, -4 } }, y { { -30352, 10, -4 }, { -6534, 10, -4 }, { -4945, 10, -4 }, { 39696, 10, -4 }, { -46, 10, -1 }, { -30435, 10, -4 }, { -1478, 10, -3 }, { 28723, 10, -4 }, { 39805, 10, -4 }, { 42695, 10, -4 }, { -25378, 10, -4 }, { 16832, 10, -4 }, { 30522, 10, -4 }, { 6252, 10, -4 }, { 16871, 10, -4 }, { 29838, 10, -4 }, { 6575, 10, -4 }, { 17811, 10, -4 }, { -10045, 10, -4 }, { -25309, 10, -4 }, { -32013, 10, -4 }, { -25534, 10, -4 }, { -10304, 10, -4 }, { -4255, 10, -4 }, { 36237, 10, -4 }, { 178, 10, -2 }, { -4132, 10, -4 }, { 688, 10, -3 }, { -3459, 10, -4 }, { 37322, 10, -4 }, { -15704, 10, -4 }, { 7156, 10, -4 }, { -15444, 10, -4 }, { -4413, 10, -4 }, { -26347, 10, -4 }, { -4284, 10, -4 }, { -26178, 10, -4 }, { -15168, 10, -4 }, { 8283, 10, -4 }, { 17345, 10, -4 }, { 13773, 10, -4 }, { 29449, 10, -4 }, { 3911, 10, -3 }, { -5718, 10, -4 }, { -29255, 10, -4 }, { -31096, 10, -4 }, { -28242, 10, -4 }, { -763, 10, -3 }, { 48034, 10, -4 }, { 7414, 10, -4 }, { -5502, 10, -4 }, { -6715, 10, -4 }, { 43965, 10, -4 }, { 27522, 10, -4 }, { -47158, 10, -4 }, { -4012, 10, -3 }, { -11885, 10, -4 }, { 26789, 10, -4 }, { -35048, 10, -4 }, { 418, 10, -3 }, { 36316, 10, -4 }, { -3464, 10, -3 }, { -15061, 10, -4 } }, z { { -25851, 10, -4 }, { 1378, 10, -4 }, { -2193, 10, -4 }, { 12804, 10, -4 }, { 2323, 10, -4 }, { 22924, 10, -4 }, { -9886, 10, -4 }, { 14445, 10, -4 }, { -14387, 10, -4 }, { -28273, 10, -4 }, { -1113, 10, -3 }, { 12107, 10, -4 }, { 5163, 10, -4 }, { -2073, 10, -4 }, { 5728, 10, -4 }, { 10885, 10, -4 }, { 549, 10, -4 }, { 6351, 10, -4 }, { -7089, 10, -4 }, { -862, 10, -3 }, { 4314, 10, -4 }, { 9777, 10, -4 }, { 10448, 10, -4 }, { -3519, 10, -4 }, { -8735, 10, -4 }, { 8438, 10, -4 }, { -1497, 10, -4 }, { 4525, 10, -4 }, { 14386, 10, -4 }, { -15265, 10, -4 }, { -5798, 10, -4 }, { 6778, 10, -4 }, { -3566, 10, -4 }, { 2509, 10, -4 }, { -7577, 10, -4 }, { 4572, 10, -4 }, { -5502, 10, -4 }, { 558, 10, -4 }, { -12821, 10, -4 }, { 2506, 10, -4 }, { 16262, 10, -4 }, { 21853, 10, -4 }, { 8536, 10, -4 }, { -17059, 10, -4 }, { -11085, 10, -4 }, { 11907, 10, -4 }, { 3578, 10, -4 }, { 18011, 10, -4 }, { 13505, 10, -4 }, { 14605, 10, -4 }, { 7028, 10, -4 }, { 24235, 10, -4 }, { -9405, 10, -4 }, { -16194, 10, -4 }, { -4446, 10, -4 }, { 22331, 10, -4 }, { -14056, 10, -4 }, { 17421, 10, -4 }, { -12324, 10, -4 }, { 9274, 10, -4 }, { -33658, 10, -4 }, { -8616, 10, -4 }, { 216, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001C20C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1151661, 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 { 106695, 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 { "10258939 38 18189320442086067784", "10290309 65 17761503486431055195", "10653451 467 18339085896368875013", "1100329 8 17473827221180117930", "11135609 12 18411422799897051024", "11135926 11 17977663439815597508", "11456790 92 17845393162600967883", "117089 54 18192723447137108139", "11991303 11 18043246834500418909", "12107183 9 18059586784544141699", "12422481 6 17988927798644071082", "13140716 1 18270967950597190235", "13540713 4 18270380751380125168", "13690498 29 18336834104527829214", "13782708 43 18409164390624881034", "14415360 78 17835517120282810873", "14675019 173 18040725775167127293", "14790565 3 17332244706631080096", "15064986 96 17417267514566889239", "15131766 46 15336836556731206696", "15361156 5 18411141363269168854", "16110190 28 18201727279353194739", "16993438 75 18269827632368889711", "17686467 74 18334856152477932704", "18608769 82 18341896325230213330", "19301676 85 17262158026215440086", "19315092 285 16772099483181845003", "20739085 24 18050570939124730849", "23559900 14 18128241312948617888", "25223398 141 18261395486064026404", "3380486 145 18343018934996921805", "350125 39 18272090492050409136", "4073 2 18269274574242186666", "4409770 3 18263077730892186861", "44802255 64 17535193245790302373", "5080951 261 18263358092792080953", "513202 73 18334864896023584267", "613672 6 18191568951474443947", "9555976 147 16773250603564047987" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7294, 10, -1 }, { 1487, 10, -2 }, { 596, 10, -2 }, { 174, 10, -2 }, { 1581, 10, -2 }, { 313, 10, -2 }, { -73, 10, -2 }, { -1491, 10, -2 }, { 219, 10, -2 }, { -655, 10, -2 }, { -181, 10, -2 }, { -31, 10, -1 }, { 23, 10, -2 }, { 251, 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 { 1591647, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 404, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 3, 11, 8, 10, 13, 7, 6, 9, 5, 2, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.19", "10 -0.68", "11 -0.57", "12 -0.57", "13 0.34", "14 0.42", "16 0.14", "17 -0.14", "18 -0.14", "19 0.56", "2 -0.56", "20 0.19", "21 0.28", "22 0.28", "23 0.28", "24 0.08", "25 0.45", "26 0.08", "27 0.09", "28 0.09", "3 -0.56", "30 0.34", "31 0.4", "32 0.4", "33 0.09", "34 0.09", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "4 -0.68", "49 0.4", "5 -0.68", "55 0.4", "56 0.4", "57 0.45", "58 0.45", "59 0.15", "6 -0.68", "60 0.15", "61 0.4", "62 0.15", "63 0.15", "7 -0.53", "8 -0.53", "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 { 6, 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 { "21", "1 1 hydrophobe", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 acceptor", "6 13 14 15 16 17 18 rings", "6 17 18 24 26 27 28 rings", "6 27 28 31 32 33 34 rings", "6 3 19 20 21 22 23 rings", "6 33 34 35 36 37 38 rings" } } }, count { heavy-atom 38, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 81 } } }