PC-Compounds ::= { { id { id cid 60465839 }, 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 { s, o, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 27 }, aid2 { 2, 3, 5, 10, 19, 16, 18, 19, 20, 46, 8, 9, 11, 28, 12, 13, 17, 29, 30, 14, 15, 31, 32, 33, 14, 34, 15, 35, 36, 37, 19, 38, 39, 40, 41, 42, 43, 44, 45, 21, 23, 22, 25, 24, 27, 26, 47, 26, 48, 49, 50, 51, 52, 53, 54, 55 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 28, 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, 52, 53, 54, 55 }, conformers { { x { { -17811, 10, -4 }, { -2274, 10, -3 }, { -1561, 10, -3 }, { 24237, 10, -4 }, { -3164, 10, -4 }, { 26548, 10, -4 }, { -56265, 10, -4 }, { -46609, 10, -4 }, { -49303, 10, -4 }, { -2888, 10, -3 }, { -67061, 10, -4 }, { -38753, 10, -4 }, { -45603, 10, -4 }, { -29887, 10, -4 }, { -36738, 10, -4 }, { 5126, 10, -4 }, { -39116, 10, -4 }, { -3557, 10, -4 }, { 19673, 10, -4 }, { 40272, 10, -4 }, { 4575, 10, -3 }, { 59305, 10, -4 }, { 48348, 10, -4 }, { 67382, 10, -4 }, { 37125, 10, -4 }, { 61903, 10, -4 }, { 65426, 10, -4 }, { -61424, 10, -4 }, { -56896, 10, -4 }, { -44331, 10, -4 }, { -62909, 10, -4 }, { -72184, 10, -4 }, { -74607, 10, -4 }, { -39364, 10, -4 }, { -51647, 10, -4 }, { -23817, 10, -4 }, { -36094, 10, -4 }, { 4354, 10, -4 }, { 1708, 10, -4 }, { -43712, 10, -4 }, { -35138, 10, -4 }, { -30663, 10, -4 }, { -9917, 10, -4 }, { -7325, 10, -4 }, { 6422, 10, -4 }, { 21164, 10, -4 }, { 44928, 10, -4 }, { 77961, 10, -4 }, { 32863, 10, -4 }, { 2898, 10, -3 }, { 42267, 10, -4 }, { 68203, 10, -4 }, { 64516, 10, -4 }, { 60797, 10, -4 }, { 76131, 10, -4 } }, y { { -26215, 10, -4 }, { -3732, 10, -3 }, { -28434, 10, -4 }, { -23335, 10, -4 }, { -2028, 10, -3 }, { -739, 10, -4 }, { 20145, 10, -4 }, { 8519, 10, -4 }, { 33906, 10, -4 }, { -12832, 10, -4 }, { 19665, 10, -4 }, { 7456, 10, -4 }, { -1096, 10, -4 }, { -3218, 10, -4 }, { -1177, 10, -3 }, { -1105, 10, -3 }, { 35545, 10, -4 }, { -16239, 10, -4 }, { -127, 10, -2 }, { 1792, 10, -4 }, { 14398, 10, -4 }, { 16673, 10, -4 }, { -8538, 10, -4 }, { 6342, 10, -4 }, { 25514, 10, -4 }, { -6263, 10, -4 }, { 30075, 10, -4 }, { 19143, 10, -4 }, { 41753, 10, -4 }, { 35716, 10, -4 }, { 2127, 10, -3 }, { 9978, 10, -4 }, { 27416, 10, -4 }, { 14839, 10, -4 }, { -398, 10, -4 }, { -3814, 10, -4 }, { -19115, 10, -4 }, { -13441, 10, -4 }, { -752, 10, -4 }, { 33736, 10, -4 }, { 45745, 10, -4 }, { 28698, 10, -4 }, { -23045, 10, -4 }, { -6028, 10, -4 }, { -16814, 10, -4 }, { 7117, 10, -4 }, { -18566, 10, -4 }, { 7937, 10, -4 }, { 22796, 10, -4 }, { 27495, 10, -4 }, { 35034, 10, -4 }, { -143, 10, -2 }, { 32902, 10, -4 }, { 37698, 10, -4 }, { 30088, 10, -4 } }, z { { -3852, 10, -4 }, { 4228, 10, -4 }, { -18102, 10, -4 }, { 2826, 10, -4 }, { 3191, 10, -4 }, { -3132, 10, -4 }, { 2319, 10, -4 }, { 774, 10, -4 }, { 2211, 10, -4 }, { -2064, 10, -4 }, { -8561, 10, -4 }, { -10702, 10, -4 }, { 1083, 10, -3 }, { -12121, 10, -4 }, { 9412, 10, -4 }, { -497, 10, -3 }, { 13425, 10, -4 }, { 17474, 10, -4 }, { -1244, 10, -4 }, { -787, 10, -4 }, { -3161, 10, -4 }, { -781, 10, -4 }, { 397, 10, -3 }, { 3975, 10, -4 }, { -8265, 10, -4 }, { 6349, 10, -4 }, { -3239, 10, -4 }, { 11968, 10, -4 }, { 3303, 10, -4 }, { -7395, 10, -4 }, { -1857, 10, -3 }, { -858, 10, -3 }, { -6829, 10, -4 }, { -18647, 10, -4 }, { 19833, 10, -4 }, { -2111, 10, -3 }, { 17389, 10, -4 }, { -15621, 10, -4 }, { -3476, 10, -4 }, { 23194, 10, -4 }, { 13403, 10, -4 }, { 12249, 10, -4 }, { 23208, 10, -4 }, { 18556, 10, -4 }, { 21911, 10, -4 }, { -667, 10, -3 }, { 6069, 10, -4 }, { 5885, 10, -4 }, { -17988, 10, -4 }, { -1206, 10, -4 }, { -9728, 10, -4 }, { 10053, 10, -4 }, { -13779, 10, -4 }, { 3113, 10, -4 }, { -887, 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 "039AA2AF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 653439, 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 { 40615, 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 { "105312 117 17275109465435316702", "12107183 9 18263071142391665226", "12422481 6 17458346325183391900", "12788726 201 17560522785379941745", "12895837 130 18339644545920680445", "13073987 5 18189051070390350706", "13103583 49 11891621170186440215", "13167372 99 18409729560996870304", "13785724 45 18120366568079912178", "13885169 86 18409453561666014729", "14251764 30 8862936169577100688", "14251764 75 18268719320580237057", "14257110 125 18410853231736525981", "14347329 18 18342734083389914232", "14790565 3 18267306430647406577", "14950920 106 13118008781580421927", "15064981 113 17274833420019701300", "15183329 4 18413670214712812992", "15238133 3 17967824851151321518", "15419008 145 18116140096515679672", "15519825 34 16298967462576449377", "16110190 28 18187366553550598132", "17844677 252 18190747625400675526", "18393751 57 18262245426554949395", "18608769 82 18411703227555869243", "20058555 10 18410576179927991824", "20511986 3 18270955843342527794", "20691028 202 18410851045029103201", "20715895 44 18411982429967151434", "21756936 100 18411412921557010239", "22122407 14 18408610244557701992", "2748736 6 18339636755029626121", "2838139 119 18342171167774871716", "4144715 1 18262810665330833378", "44249763 50 17488448853840203128", "5104073 3 17894904179235455186", "5372103 7 17897147041623585845", "57724786 102 18266736883439699607", "6299153 45 18265613183099068362", "6327066 14 18411413986945724685", "6700243 42 17481744100237219830", "7288768 16 18040719169016432763", "7808743 9 18412259524130162651", "8863177 126 10737294566870437932" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53193, 10, -2 }, { 1854, 10, -2 }, { 426, 10, -2 }, { 119, 10, -2 }, { 1465, 10, -2 }, { 89, 10, -2 }, { 5, 10, -2 }, { 1701, 10, -2 }, { 54, 10, -2 }, { -318, 10, -2 }, { 18, 10, -2 }, { -105, 10, -2 }, { -18, 10, -2 }, { -125, 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 { 1091212, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3088, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 45, 6, 20, 29, 73, 62, 67, 21, 51, 65, 38, 55, 57, 75, 25, 23, 49, 7, 17, 70, 37, 15, 33, 40, 42, 22, 5, 56, 10, 71, 50, 26, 44, 69, 28, 64, 74, 48, 14, 34, 61, 53, 30, 58, 47, 43, 11, 13, 12, 59, 3, 54, 35, 68, 72, 36, 24, 52, 9, 32, 46, 60, 27, 39, 8, 18, 19, 4, 63, 31, 66, 41, 16, 2 } } } } }, 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 1.45", "10 -0.01", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.42", "18 0.36", "19 0.57", "2 -0.65", "20 0.12", "21 -0.14", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.14", "26 -0.15", "27 0.14", "3 -0.65", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "46 0.37", "47 0.15", "48 0.15", "5 -0.85", "52 0.15", "6 -0.55", "7 0.14", "8 -0.14" } }, { 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 { 8, 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 { "8", "1 11 hydrophobe", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 20 21 22 23 24 26 rings", "6 8 10 12 13 14 15 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }