PC-Compounds ::= { { id { id cid 9966640 }, 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 }, element { o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22 }, aid2 { 7, 40, 9, 47, 21, 56, 21, 6, 7, 23, 24, 8, 25, 26, 9, 27, 10, 28, 29, 12, 30, 11, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 18, 39, 21, 41, 42, 17, 18, 43, 44, 19, 45, 46, 48, 20, 49, 50, 22, 51, 52, 53, 54, 55 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 9, below 27, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 7, bottom 12, below 30, parity any, type tetrahedral }, planar { left 14, ltop 12, lbottom 39, right 18, rtop 16, rbottom 48, parity same, 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, 56 }, conformers { { x { { -32364, 10, -4 }, { -51337, 10, -4 }, { 77479, 10, -4 }, { 64191, 10, -4 }, { -19977, 10, -4 }, { -8545, 10, -4 }, { -33661, 10, -4 }, { 4998, 10, -4 }, { -39139, 10, -4 }, { 16423, 10, -4 }, { 29946, 10, -4 }, { -41988, 10, -4 }, { 41358, 10, -4 }, { -48181, 10, -4 }, { 54854, 10, -4 }, { -26787, 10, -4 }, { -22174, 10, -4 }, { -41669, 10, -4 }, { -6997, 10, -4 }, { 1465, 10, -4 }, { 6571, 10, -3 }, { 16394, 10, -4 }, { -17073, 10, -4 }, { -20938, 10, -4 }, { -10835, 10, -4 }, { -7747, 10, -4 }, { -40895, 10, -4 }, { 7426, 10, -4 }, { 4258, 10, -4 }, { -32388, 10, -4 }, { 17268, 10, -4 }, { 13925, 10, -4 }, { 32492, 10, -4 }, { 29092, 10, -4 }, { -49026, 10, -4 }, { -32866, 10, -4 }, { 38484, 10, -4 }, { 42419, 10, -4 }, { -59057, 10, -4 }, { -41041, 10, -4 }, { 57869, 10, -4 }, { 53984, 10, -4 }, { -21606, 10, -4 }, { -24009, 10, -4 }, { -25348, 10, -4 }, { -27051, 10, -4 }, { -57645, 10, -4 }, { -47667, 10, -4 }, { -4744, 10, -4 }, { -3904, 10, -4 }, { -1751, 10, -4 }, { -202, 10, -4 }, { 18664, 10, -4 }, { 21907, 10, -4 }, { 20029, 10, -4 }, { 84637, 10, -4 } }, y { { -35183, 10, -4 }, { -15839, 10, -4 }, { 24, 10, -3 }, { 939, 10, -4 }, { -23466, 10, -4 }, { -18347, 10, -4 }, { -24875, 10, -4 }, { -18147, 10, -4 }, { -12119, 10, -4 }, { -12994, 10, -4 }, { -12525, 10, -4 }, { -731, 10, -4 }, { -7362, 10, -4 }, { 11301, 10, -4 }, { -5961, 10, -4 }, { 23414, 10, -4 }, { 35992, 10, -4 }, { 21639, 10, -4 }, { 38074, 10, -4 }, { 27164, 10, -4 }, { -1252, 10, -4 }, { 30036, 10, -4 }, { -33339, 10, -4 }, { -16917, 10, -4 }, { -8196, 10, -4 }, { -24613, 10, -4 }, { -28596, 10, -4 }, { -28271, 10, -4 }, { -11833, 10, -4 }, { -8792, 10, -4 }, { -19406, 10, -4 }, { -2944, 10, -4 }, { -22555, 10, -4 }, { -6075, 10, -4 }, { -4193, 10, -4 }, { 2137, 10, -4 }, { 2398, 10, -4 }, { -1409, 10, -3 }, { 1142, 10, -3 }, { -36227, 10, -4 }, { -15656, 10, -4 }, { 1254, 10, -4 }, { 14625, 10, -4 }, { 24176, 10, -4 }, { 35511, 10, -4 }, { 44802, 10, -4 }, { -18653, 10, -4 }, { 29525, 10, -4 }, { 47661, 10, -4 }, { 39116, 10, -4 }, { 25907, 10, -4 }, { 17583, 10, -4 }, { 39342, 10, -4 }, { 21918, 10, -4 }, { 30954, 10, -4 }, { 3297, 10, -4 } }, z { { 6708, 10, -4 }, { 10052, 10, -4 }, { -1969, 10, -4 }, { 16522, 10, -4 }, { -9942, 10, -4 }, { -1151, 10, -4 }, { -3153, 10, -4 }, { -8264, 10, -4 }, { 3526, 10, -4 }, { 571, 10, -4 }, { -6588, 10, -4 }, { -6382, 10, -4 }, { 2269, 10, -4 }, { 213, 10, -4 }, { -4713, 10, -4 }, { 6582, 10, -4 }, { -779, 10, -4 }, { 5764, 10, -4 }, { -279, 10, -4 }, { -6902, 10, -4 }, { 4589, 10, -4 }, { -6672, 10, -4 }, { -13777, 10, -4 }, { -18684, 10, -4 }, { 2281, 10, -4 }, { 7812, 10, -4 }, { -10511, 10, -4 }, { -11719, 10, -4 }, { -17204, 10, -4 }, { 11484, 10, -4 }, { 9431, 10, -4 }, { 418, 10, -3 }, { -10221, 10, -4 }, { -1542, 10, -3 }, { -14063, 10, -4 }, { -11715, 10, -4 }, { 6398, 10, -4 }, { 10878, 10, -4 }, { 596, 10, -4 }, { 10971, 10, -4 }, { -883, 10, -3 }, { -12913, 10, -4 }, { 2679, 10, -4 }, { 17165, 10, -4 }, { -11274, 10, -4 }, { 3584, 10, -4 }, { 3205, 10, -4 }, { 10267, 10, -4 }, { -512, 10, -3 }, { 10198, 10, -4 }, { -17308, 10, -4 }, { -1874, 10, -4 }, { -11968, 10, -4 }, { -11519, 10, -4 }, { 3612, 10, -4 }, { 4001, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0098143000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 136824, 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 { 45739, 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 { "100830 39 18339079286097526472", "10087517 78 18412541016117943814", "10864689 126 17979921506224009484", "11135609 187 17977095761747307197", "128238 76 18407763634280662764", "12838862 33 18266162964783525597", "13561361 72 18340473531171728016", "14251764 75 17480589248299199785", "14466204 15 18408603656315363154", "14765038 42 17915192217193308321", "152267 14 18197776815736938391", "155225 5 18197781007651730664", "17627616 140 17974580396247478996", "18336668 15 18187087269080977037", "19930381 70 17114103825110976119", "20721686 56 18265331892658141003", "20765182 5 18412263900237867053", "373842 8 18266738163556205752", "445580 37 18411429406073697526", "469060 322 17313387781972316228", "552612 73 17987503975096519776", "59567204 34 18411982451605946980" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 1526, 10, -2 }, { 49, 10, -1 }, { 98, 10, -2 }, { 305, 10, -1 }, { 313, 10, -2 }, { 11, 10, -2 }, { -244, 10, -2 }, { 393, 10, -2 }, { -604, 10, -2 }, { -35, 10, -2 }, { 32, 10, -2 }, { -1, 10, -1 }, { 5, 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 { 798648, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2676, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 127, 105, 3, 124, 68, 54, 80, 26, 20, 146, 112, 16, 29, 84, 129, 2, 109, 62, 55, 65, 116, 4, 21, 87, 96, 95, 13, 76, 25, 6, 28, 154, 8, 7, 77, 75, 100, 91, 41, 138, 136, 40, 101, 34, 27, 42, 104, 23, 151, 64, 86, 69, 11, 70, 126, 15, 61, 150, 81, 149, 114, 71, 24, 156, 67, 33, 72, 66, 83, 133, 128, 123, 93, 144, 38, 94, 63, 139, 43, 118, 19, 74, 102, 58, 32, 110, 98, 122, 103, 99, 30, 46, 48, 121, 45, 22, 142, 44, 135, 134, 79, 158, 49, 106, 17, 14, 155, 111, 113, 85, 107, 92, 89, 73, 137, 97, 35, 115, 157, 140, 147, 59, 82, 57, 39, 148, 12, 119, 50, 130, 10, 141, 145, 88, 117, 132, 53, 37, 9, 18, 131, 143, 125, 90, 78, 120, 36, 51, 5, 152, 47, 31, 108, 52, 60, 56, 153 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.68", "12 0.14", "14 -0.29", "15 0.06", "16 0.14", "18 -0.29", "2 -0.68", "21 0.66", "3 -0.65", "39 0.15", "4 -0.57", "40 0.4", "47 0.4", "48 0.15", "56 0.5", "7 0.28", "9 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 { 15, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 21 anion", "5 16 17 18 19 20 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }