PC-Compounds ::= { { id { id cid 70676630 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 9, 13, 8, 32, 13, 5, 6, 7, 8, 19, 20, 10, 21, 11, 22, 23, 24, 10, 11, 25, 26, 13, 14, 15, 16, 27, 17, 28, 18, 29, 18, 30, 31 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { -7095, 10, -4 }, { 50536, 10, -4 }, { -7744, 10, -4 }, { 34684, 10, -4 }, { 49561, 10, -4 }, { 27382, 10, -4 }, { 28067, 10, -4 }, { 54652, 10, -4 }, { 6849, 10, -4 }, { 13465, 10, -4 }, { 1415, 10, -3 }, { -27976, 10, -4 }, { -13534, 10, -4 }, { -36259, 10, -4 }, { -33545, 10, -4 }, { -50113, 10, -4 }, { -47398, 10, -4 }, { -55683, 10, -4 }, { 53715, 10, -4 }, { 53393, 10, -4 }, { 32419, 10, -4 }, { 33625, 10, -4 }, { 65587, 10, -4 }, { 50684, 10, -4 }, { 7829, 10, -4 }, { 9048, 10, -4 }, { -32082, 10, -4 }, { -27355, 10, -4 }, { -56564, 10, -4 }, { -5174, 10, -3 }, { -66469, 10, -4 }, { 53981, 10, -4 } }, y { { -8023, 10, -4 }, { 15194, 10, -4 }, { 15143, 10, -4 }, { -5397, 10, -4 }, { -443, 10, -3 }, { -4484, 10, -4 }, { -7189, 10, -4 }, { 9943, 10, -4 }, { -7157, 10, -4 }, { -5365, 10, -4 }, { -807, 10, -3 }, { 2547, 10, -4 }, { 4231, 10, -4 }, { 12697, 10, -4 }, { -9216, 10, -4 }, { 11084, 10, -4 }, { -10829, 10, -4 }, { -679, 10, -4 }, { -10587, 10, -4 }, { -8716, 10, -4 }, { -3063, 10, -4 }, { -792, 10, -3 }, { 1012, 10, -3 }, { 16368, 10, -4 }, { -4642, 10, -4 }, { -9468, 10, -4 }, { 21915, 10, -4 }, { -17241, 10, -4 }, { 18985, 10, -4 }, { -19974, 10, -4 }, { -1933, 10, -4 }, { 24269, 10, -4 } }, z { { 1363, 10, -4 }, { -11449, 10, -4 }, { -1189, 10, -4 }, { 2257, 10, -4 }, { 2569, 10, -4 }, { 14108, 10, -4 }, { -9891, 10, -4 }, { 1108, 10, -4 }, { 1662, 10, -4 }, { 13811, 10, -4 }, { -10188, 10, -4 }, { -431, 10, -4 }, { -21, 10, -3 }, { 4357, 10, -4 }, { -5447, 10, -4 }, { 413, 10, -3 }, { -5675, 10, -4 }, { -886, 10, -4 }, { -5516, 10, -4 }, { 11913, 10, -4 }, { 23633, 10, -4 }, { -19201, 10, -4 }, { 1534, 10, -4 }, { 9038, 10, -4 }, { 23072, 10, -4 }, { -19679, 10, -4 }, { 8324, 10, -4 }, { -937, 10, -3 }, { 7863, 10, -4 }, { -9609, 10, -4 }, { -1069, 10, -4 }, { -12009, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436709600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 550702, 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 { 25372, 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 { "10366900 7 17131825452821652387", "10912923 1 18335133176813444659", "11128504 68 18335139804063818716", "11287383 113 18202001036278507450", "12236239 1 18040713658388658211", "12507557 5 15430039859525812695", "12596602 18 17967534584112681891", "12616999 72 17489591139094980222", "12730499 353 17275106145731505990", "128620 24 18187364307382590839", "13533116 47 17240757334066009354", "14251718 22 18343864433135796467", "14251764 18 18412548721996122081", "14528608 73 18341049700601501580", "14573314 32 16916791755763324617", "14787075 74 18260265269646362184", "15048467 5 18060702771254962593", "15788980 27 14779267514147190099", "17834072 33 18343581866958025617", "19489759 90 12396295954963056879", "200 152 16443061677936588095", "20645477 70 14996555140716379443", "21150785 3 18410001144964540125", "21267235 1 18272370910734255231", "21637258 2 11023836029122608676", "21641784 216 17131569279360620480", "2297311 6 17418097628860623721", "23402539 116 18411412899670392422", "23402655 69 16988842752562700347", "23557571 272 18130508543719583877", "23559900 14 17915741976832528422", "26918003 58 14562535067882856113", "300161 21 17822004290407396227", "3004659 81 17988648437667275486", "34797466 226 17346607416718506684", "3545911 37 17346596366194525627", "4047638 21 18187367623661741794", "4072396 5 13695858238829372936", "4325135 7 18410292523149508388", "4340502 62 16370446656845790786", "465052 167 11963391834802754224", "474 4 17604436318348576156", "4990 188 15841551886152057774", "5104073 3 18059294253826096307", "542803 24 18411136930889130387", "59755656 215 9943538396705988241", "7495541 125 18059568109757131146" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35282, 10, -2 }, { 133, 10, -1 }, { 133, 10, -2 }, { 106, 10, -2 }, { 71, 10, -2 }, { 28, 10, -2 }, { -13, 10, -2 }, { 257, 10, -2 }, { 119, 10, -2 }, { 33, 10, -2 }, { 21, 10, -2 }, { -102, 10, -2 }, { -4, 10, -2 }, { -75, 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 { 752102, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1941, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 123, 108, 9, 91, 102, 143, 88, 134, 104, 121, 149, 73, 29, 105, 129, 2, 148, 77, 10, 120, 14, 103, 96, 118, 138, 126, 3, 128, 44, 65, 31, 100, 50, 137, 35, 83, 12, 75, 26, 113, 48, 80, 71, 25, 17, 43, 130, 131, 145, 59, 38, 39, 144, 90, 81, 64, 7, 33, 93, 53, 115, 122, 51, 47, 125, 107, 20, 89, 15, 139, 114, 4, 72, 63, 86, 49, 52, 76, 135, 16, 87, 141, 30, 124, 147, 68, 140, 119, 82, 110, 11, 34, 132, 45, 79, 136, 8, 133, 61, 5, 117, 19, 62, 78, 95, 112, 85, 70, 97, 74, 24, 6, 27, 18, 84, 42, 109, 116, 37, 92, 32, 28, 99, 22, 101, 46, 60, 23, 55, 98, 127, 69, 106, 21, 58, 94, 142, 67, 36, 41, 66, 146, 54, 57, 56, 40, 111, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.23", "10 -0.15", "11 -0.15", "12 0.09", "13 0.63", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.68", "21 0.15", "22 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.4", "4 -0.14", "5 0.14", "6 -0.15", "7 -0.15", "8 0.28", "9 0.08" } }, { 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 { 5, 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 { "5", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "6 12 14 15 16 17 18 rings", "6 4 6 7 9 10 11 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }