PC-Compound ::= { id { id cid 493170 }, 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, 64, 65, 66, 67, 68, 69, 70 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 26, 27, 27, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 35, 35, 35, 36, 36, 36, 37, 38, 38, 38 }, aid2 { 17, 29, 18, 30, 25, 33, 24, 34, 26, 35, 28, 37, 29, 30, 34, 37, 12, 13, 17, 39, 14, 18, 40, 15, 19, 41, 16, 42, 43, 16, 20, 21, 44, 45, 46, 47, 22, 23, 24, 48, 25, 49, 26, 50, 27, 51, 25, 28, 28, 52, 31, 32, 53, 54, 55, 56, 57, 58, 59, 60, 61, 36, 62, 63, 64, 65, 66, 67, 38, 68, 69, 70 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 17, below 39, parity any, type tetrahedral }, tetrahedral { center 12, above 11, top 14, bottom 18, below 40, parity any, type tetrahedral }, tetrahedral { center 13, above 11, top 15, bottom 19, below 41, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 8824, 10, -4 }, { -46259, 10, -4 }, { -32226, 10, -4 }, { -9811, 10, -4 }, { 41507, 10, -4 }, { 51884, 10, -4 }, { 9735, 10, -4 }, { -51357, 10, -4 }, { 3676, 10, -4 }, { 49661, 10, -4 }, { -9359, 10, -4 }, { -2473, 10, -3 }, { -418, 10, -3 }, { -28858, 10, -4 }, { -11792, 10, -4 }, { -2343, 10, -3 }, { -4443, 10, -4 }, { -32466, 10, -4 }, { 10911, 10, -4 }, { -7536, 10, -4 }, { -3008, 10, -3 }, { 19474, 10, -4 }, { 16119, 10, -4 }, { -14307, 10, -4 }, { -25538, 10, -4 }, { 33246, 10, -4 }, { 2989, 10, -3 }, { 38454, 10, -4 }, { 14847, 10, -4 }, { -5473, 10, -3 }, { 288, 10, -2 }, { -68957, 10, -4 }, { -43649, 10, -4 }, { -466, 10, -4 }, { 35383, 10, -4 }, { 3851, 10, -4 }, { 56539, 10, -4 }, { 71372, 10, -4 }, { -5343, 10, -4 }, { -27626, 10, -4 }, { -6157, 10, -4 }, { -25022, 10, -4 }, { -3978, 10, -3 }, { -4882, 10, -4 }, { -1063, 10, -3 }, { -30554, 10, -4 }, { -29562, 10, -4 }, { 1162, 10, -4 }, { -38839, 10, -4 }, { 14883, 10, -4 }, { 9618, 10, -4 }, { 33875, 10, -4 }, { 28555, 10, -4 }, { 33386, 10, -4 }, { 3476, 10, -3 }, { -70403, 10, -4 }, { -75592, 10, -4 }, { -71442, 10, -4 }, { -51552, 10, -4 }, { -40948, 10, -4 }, { -4768, 10, -3 }, { 4342, 10, -3 }, { 30255, 10, -4 }, { 28841, 10, -4 }, { -4799, 10, -4 }, { 11078, 10, -4 }, { 8625, 10, -4 }, { 76384, 10, -4 }, { 74898, 10, -4 }, { 73716, 10, -4 } }, y { { 34448, 10, -4 }, { 2179, 10, -3 }, { -41997, 10, -4 }, { -4018, 10, -3 }, { 879, 10, -3 }, { 1065, 10, -4 }, { 55258, 10, -4 }, { 26113, 10, -4 }, { -4565, 10, -3 }, { -21363, 10, -4 }, { 18951, 10, -4 }, { 187, 10, -2 }, { 7434, 10, -4 }, { 5287, 10, -4 }, { -5729, 10, -4 }, { -6622, 10, -4 }, { 32674, 10, -4 }, { 21516, 10, -4 }, { 5727, 10, -4 }, { -17167, 10, -4 }, { -18935, 10, -4 }, { 8047, 10, -4 }, { 1851, 10, -4 }, { -29304, 10, -4 }, { -30208, 10, -4 }, { 6493, 10, -4 }, { 294, 10, -4 }, { 2616, 10, -4 }, { 46279, 10, -4 }, { 24207, 10, -4 }, { 46765, 10, -4 }, { 242, 10, -2 }, { -4205, 10, -3 }, { -47937, 10, -4 }, { 12718, 10, -4 }, { -59616, 10, -4 }, { -11894, 10, -4 }, { -12572, 10, -4 }, { 17468, 10, -4 }, { 2646, 10, -3 }, { 10459, 10, -4 }, { 4762, 10, -4 }, { 4647, 10, -4 }, { 33462, 10, -4 }, { 40618, 10, -4 }, { 13861, 10, -4 }, { 31261, 10, -4 }, { -16655, 10, -4 }, { -19027, 10, -4 }, { 11049, 10, -4 }, { -97, 10, -4 }, { -2743, 10, -4 }, { 45866, 10, -4 }, { 56347, 10, -4 }, { 38726, 10, -4 }, { 32101, 10, -4 }, { 26111, 10, -4 }, { 14439, 10, -4 }, { -35479, 10, -4 }, { -39798, 10, -4 }, { -52231, 10, -4 }, { 14113, 10, -4 }, { 22351, 10, -4 }, { 4868, 10, -4 }, { -65865, 10, -4 }, { -65616, 10, -4 }, { -56033, 10, -4 }, { -5569, 10, -4 }, { -22684, 10, -4 }, { -10258, 10, -4 } }, z { { 8032, 10, -4 }, { 29, 10, -4 }, { 4437, 10, -4 }, { -11879, 10, -4 }, { -18856, 10, -4 }, { 5747, 10, -4 }, { -196, 10, -3 }, { -22086, 10, -4 }, { 6455, 10, -4 }, { -575, 10, -4 }, { 8342, 10, -4 }, { 9911, 10, -4 }, { -819, 10, -4 }, { 16127, 10, -4 }, { 82, 10, -3 }, { 8679, 10, -4 }, { 3511, 10, -4 }, { -3033, 10, -4 }, { 911, 10, -4 }, { -6212, 10, -4 }, { 992, 10, -3 }, { -9852, 10, -4 }, { 13257, 10, -4 }, { -5019, 10, -4 }, { 3114, 10, -4 }, { -8271, 10, -4 }, { 14838, 10, -4 }, { 4076, 10, -4 }, { 4593, 10, -4 }, { -10479, 10, -4 }, { 10043, 10, -4 }, { -5769, 10, -4 }, { 1298, 10, -3 }, { -4832, 10, -4 }, { -31123, 10, -4 }, { -13195, 10, -4 }, { 3006, 10, -4 }, { 513, 10, -3 }, { 18476, 10, -4 }, { 17143, 10, -4 }, { -1121, 10, -3 }, { 26405, 10, -4 }, { 16854, 10, -4 }, { -7416, 10, -4 }, { 7857, 10, -4 }, { -10631, 10, -4 }, { -7115, 10, -4 }, { -12727, 10, -4 }, { 16331, 10, -4 }, { -19208, 10, -4 }, { 21743, 10, -4 }, { 24481, 10, -4 }, { 20931, 10, -4 }, { 744, 10, -3 }, { 5651, 10, -4 }, { 1642, 10, -4 }, { -14251, 10, -4 }, { -1528, 10, -4 }, { 9193, 10, -4 }, { 23354, 10, -4 }, { 12895, 10, -4 }, { -38428, 10, -4 }, { -30172, 10, -4 }, { -35067, 10, -4 }, { -15547, 10, -4 }, { -7594, 10, -4 }, { -22348, 10, -4 }, { -1598, 10, -4 }, { 2909, 10, -4 }, { 15549, 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 "0007867200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1235587, 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 { 45696, 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 { "10930396 42 18054756578603251192", "11049842 53 17400111590210309580", "11135926 11 18269265761059122181", "11578080 2 17898268744250211924", "11991303 11 18113338596754095599", "12553582 1 18053388987363735510", "12788726 201 18120108418041515242", "13140716 1 18270130127116370801", "13911987 19 18337408049461145061", "15439362 3 18050564037333500887", "15484559 13 18196075674202376541", "15775530 1 17628055009071300145", "19319366 153 17749104444292219784", "20600515 1 18059308582148361864", "20642791 105 18335985350102104511", "20775438 99 17480256439804269573", "21344244 246 18196363729121660327", "22311459 1 18340488855652080081", "23559900 14 18341040883049967864", "283562 15 17982165613229301120", "3178227 256 18340495482855131385", "4017518 198 18270679749945008966", "4394409 98 18335702680845047676", "57527358 35 16082528563762068365", "6669772 16 18195806272247106159" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72333, 10, -2 }, { 1166, 10, -2 }, { 819, 10, -2 }, { 165, 10, -2 }, { 324, 10, -2 }, { 494, 10, -2 }, { 97, 10, -2 }, { -285, 10, -2 }, { 133, 10, -2 }, { -385, 10, -2 }, { 65, 10, -2 }, { 43, 10, -2 }, { -36, 10, -2 }, { 181, 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 { 1528098, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4005, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 99, 47, 81, 92, 42, 39, 77, 104, 79, 51, 46, 113, 54, 53, 70, 66, 94, 24, 82, 109, 112, 59, 88, 6, 71, 83, 76, 64, 33, 106, 43, 107, 93, 52, 37, 68, 121, 57, 119, 100, 74, 69, 16, 67, 96, 62, 40, 63, 65, 19, 41, 50, 73, 32, 17, 114, 101, 60, 108, 4, 34, 45, 128, 111, 120, 72, 125, 91, 58, 23, 110, 123, 98, 1, 38, 75, 3, 78, 20, 115, 126, 103, 36, 26, 84, 15, 27, 118, 44, 85, 122, 61, 11, 89, 55, 49, 22, 90, 29, 127, 124, 80, 31, 105, 117, 87, 9, 97, 5, 18, 13, 129, 7, 102, 48, 10, 116, 12, 14, 28, 95, 35, 86, 25, 30, 8, 56, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "41", "1 -0.43", "10 -0.57", "13 0.29", "14 0.14", "15 -0.14", "16 -0.14", "17 0.28", "18 0.28", "19 -0.14", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 0.08", "27 -0.15", "28 0.08", "29 0.66", "3 -0.36", "30 0.66", "31 0.06", "32 0.06", "33 0.28", "34 0.66", "35 0.28", "36 0.06", "37 0.66", "38 0.06", "4 -0.23", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "6 -0.23", "7 -0.57", "8 -0.57", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 138, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 10 acceptor", "1 3 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 11 12 13 14 15 16 rings", "6 15 16 20 21 24 25 rings", "6 19 22 23 26 27 28 rings" } } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }