PC-Compounds ::= { { id { id cid 16403454 }, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 10, 67, 15, 69, 27, 32, 28, 30, 33, 32, 37, 33, 35, 38, 36, 38, 11, 12, 19, 13, 20, 42, 16, 17, 25, 14, 18, 43, 15, 23, 28, 21, 24, 22, 29, 44, 18, 45, 46, 47, 48, 22, 49, 50, 21, 51, 52, 53, 54, 55, 56, 26, 57, 58, 27, 59, 60, 61, 62, 63, 27, 64, 65, 66, 68, 30, 31, 70, 71, 33, 72, 34, 73, 35, 74, 75, 36, 76, 37, 77, 39, 78, 40, 41, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, order { single, single, single, single, single, single, double, 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, 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, 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 } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 12, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 13, bottom 20, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 16, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 11, top 14, bottom 18, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 23, bottom 15, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 14, bottom 21, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 12, top 29, bottom 22, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 3, top 24, bottom 26, below 66, parity any, type tetrahedral }, tetrahedral { center 32, above 3, top 34, bottom 6, below 73, parity counterclockwise, type tetrahedral }, tetrahedral { center 35, above 8, top 34, bottom 36, below 76, parity any, type tetrahedral }, tetrahedral { center 36, above 9, top 35, bottom 37, below 77, parity any, type tetrahedral }, tetrahedral { center 37, above 6, top 36, bottom 39, below 78, parity clockwise, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, conformers { { x { { 45794, 10, -4 }, { -8847, 10, -4 }, { -30157, 10, -4 }, { 8856, 10, -4 }, { 85441, 10, -4 }, { -51729, 10, -4 }, { 86786, 10, -4 }, { -69448, 10, -4 }, { -7528, 10, -3 }, { 35802, 10, -4 }, { 25548, 10, -4 }, { 42503, 10, -4 }, { 15131, 10, -4 }, { 4882, 10, -4 }, { -1674, 10, -4 }, { 48811, 10, -4 }, { 31726, 10, -4 }, { 22298, 10, -4 }, { 29936, 10, -4 }, { 18666, 10, -4 }, { 8914, 10, -4 }, { 38856, 10, -4 }, { -624, 10, -3 }, { -11809, 10, -4 }, { 52939, 10, -4 }, { -15906, 10, -4 }, { -2232, 10, -3 }, { 11966, 10, -4 }, { 62576, 10, -4 }, { 74707, 10, -4 }, { 65696, 10, -4 }, { -43524, 10, -4 }, { 80311, 10, -4 }, { -48882, 10, -4 }, { -63456, 10, -4 }, { -71987, 10, -4 }, { -64976, 10, -4 }, { -76726, 10, -4 }, { -72478, 10, -4 }, { -71236, 10, -4 }, { -91469, 10, -4 }, { 31379, 10, -4 }, { 9331, 10, -4 }, { 49348, 10, -4 }, { 25613, 10, -4 }, { 3659, 10, -3 }, { 15001, 10, -4 }, { 27829, 10, -4 }, { 29859, 10, -4 }, { 19672, 10, -4 }, { 13417, 10, -4 }, { 26171, 10, -4 }, { 14571, 10, -4 }, { 3949, 10, -4 }, { 32495, 10, -4 }, { 43401, 10, -4 }, { -2037, 10, -4 }, { -1223, 10, -3 }, { -6737, 10, -4 }, { -17069, 10, -4 }, { 57502, 10, -4 }, { 6099, 10, -3 }, { 48404, 10, -4 }, { -23649, 10, -4 }, { -10819, 10, -4 }, { -28642, 10, -4 }, { 49091, 10, -4 }, { 20287, 10, -4 }, { -2504, 10, -4 }, { 75798, 10, -4 }, { 7526, 10, -3 }, { 59304, 10, -4 }, { -43817, 10, -4 }, { -47876, 10, -4 }, { -42736, 10, -4 }, { -63889, 10, -4 }, { -81405, 10, -4 }, { -64222, 10, -4 }, { -67453, 10, -4 }, { -72611, 10, -4 }, { -82781, 10, -4 }, { -60745, 10, -4 }, { -76723, 10, -4 }, { -71697, 10, -4 }, { -92871, 10, -4 }, { -9753, 10, -3 }, { -95439, 10, -4 } }, y { { -489, 10, -4 }, { -34884, 10, -4 }, { 894, 10, -4 }, { -4473, 10, -3 }, { 17721, 10, -4 }, { -5642, 10, -4 }, { 21443, 10, -4 }, { 23848, 10, -4 }, { 13146, 10, -4 }, { 974, 10, -4 }, { -1059, 10, -3 }, { 1576, 10, -4 }, { -11275, 10, -4 }, { -23127, 10, -4 }, { -22701, 10, -4 }, { 15859, 10, -4 }, { 673, 10, -4 }, { -11254, 10, -4 }, { 15096, 10, -4 }, { -10228, 10, -4 }, { -21785, 10, -4 }, { 24575, 10, -4 }, { -22913, 10, -4 }, { -11077, 10, -4 }, { -9535, 10, -4 }, { -11214, 10, -4 }, { -10932, 10, -4 }, { -3645, 10, -3 }, { 17094, 10, -4 }, { 15988, 10, -4 }, { 19236, 10, -4 }, { -1185, 10, -4 }, { 19656, 10, -4 }, { 12085, 10, -4 }, { 10843, 10, -4 }, { 3139, 10, -4 }, { -8952, 10, -4 }, { 25182, 10, -4 }, { -14395, 10, -4 }, { 36914, 10, -4 }, { 27417, 10, -4 }, { -19897, 10, -4 }, { -1979, 10, -4 }, { 19661, 10, -4 }, { 9782, 10, -4 }, { 14, 10, -3 }, { -10654, 10, -4 }, { -2059, 10, -3 }, { 1818, 10, -3 }, { 15868, 10, -4 }, { -724, 10, -4 }, { -10795, 10, -4 }, { -31166, 10, -4 }, { -2086, 10, -3 }, { 3006, 10, -3 }, { 32285, 10, -4 }, { -22947, 10, -4 }, { -32115, 10, -4 }, { -136, 10, -3 }, { -11741, 10, -4 }, { -8577, 10, -4 }, { -9459, 10, -4 }, { -19482, 10, -4 }, { -11971, 10, -4 }, { -1708, 10, -4 }, { -19826, 10, -4 }, { -9626, 10, -4 }, { -3859, 10, -3 }, { -42217, 10, -4 }, { 6247, 10, -4 }, { 23903, 10, -4 }, { 20647, 10, -4 }, { -8557, 10, -4 }, { 19676, 10, -4 }, { 15824, 10, -4 }, { 6294, 10, -4 }, { -52, 10, -4 }, { -16938, 10, -4 }, { -23337, 10, -4 }, { -7151, 10, -4 }, { -17036, 10, -4 }, { 3528, 10, -3 }, { 38208, 10, -4 }, { 46221, 10, -4 }, { 36578, 10, -4 }, { 27981, 10, -4 }, { 19169, 10, -4 } }, z { { -1459, 10, -3 }, { -12966, 10, -4 }, { -187, 10, -3 }, { 1405, 10, -3 }, { 3031, 10, -4 }, { -8224, 10, -4 }, { -1964, 10, -3 }, { 1258, 10, -3 }, { -7454, 10, -4 }, { -4384, 10, -4 }, { -5954, 10, -4 }, { 9614, 10, -4 }, { 5572, 10, -4 }, { 3861, 10, -4 }, { -10352, 10, -4 }, { 9863, 10, -4 }, { 20753, 10, -4 }, { 19226, 10, -4 }, { -6172, 10, -4 }, { -19706, 10, -4 }, { -21476, 10, -4 }, { 1976, 10, -4 }, { 14745, 10, -4 }, { -11627, 10, -4 }, { 11947, 10, -4 }, { 13311, 10, -4 }, { -516, 10, -4 }, { 5552, 10, -4 }, { 3987, 10, -4 }, { 12341, 10, -4 }, { -8766, 10, -4 }, { 2573, 10, -4 }, { -9469, 10, -4 }, { 7734, 10, -4 }, { 12136, 10, -4 }, { 225, 10, -3 }, { -3942, 10, -4 }, { 25, 10, -3 }, { -16034, 10, -4 }, { -7766, 10, -4 }, { 3556, 10, -4 }, { -5747, 10, -4 }, { 5167, 10, -4 }, { 20154, 10, -4 }, { 21016, 10, -4 }, { 3058, 10, -3 }, { 27363, 10, -4 }, { 20695, 10, -4 }, { -16689, 10, -4 }, { -2452, 10, -4 }, { -21134, 10, -4 }, { -27682, 10, -4 }, { -22179, 10, -4 }, { -31228, 10, -4 }, { 9051, 10, -4 }, { -4333, 10, -4 }, { 24858, 10, -4 }, { 14114, 10, -4 }, { -11728, 10, -4 }, { -21249, 10, -4 }, { 21862, 10, -4 }, { 4541, 10, -4 }, { 11413, 10, -4 }, { 21037, 10, -4 }, { 1531, 10, -3 }, { -184, 10, -3 }, { -14352, 10, -4 }, { -1339, 10, -4 }, { -13592, 10, -4 }, { 17158, 10, -4 }, { 19873, 10, -4 }, { -17303, 10, -4 }, { 10709, 10, -4 }, { -114, 10, -4 }, { 16016, 10, -4 }, { 22092, 10, -4 }, { 689, 10, -3 }, { 355, 10, -3 }, { -19884, 10, -4 }, { -24249, 10, -4 }, { -13466, 10, -4 }, { -10426, 10, -4 }, { -17155, 10, -4 }, { -2015, 10, -4 }, { 9392, 10, -4 }, { -5547, 10, -4 }, { 9577, 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 "00FA4BFE00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1393336, 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 { 91902, 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 { "10 15 16153701055497587804", "10190206 1 17346328093557075537", "10280341 67 18201423796848216888", "10674148 151 18343300414569416560", "11409948 41 15482125869171681180", "11621639 336 18267585702480734552", "1200032 147 18343303656488827894", "12013929 112 18270415949216624740", "12047536 79 17169537516222296509", "12133447 93 18343311357450248780", "12522641 68 18272933842870329687", "12539765 74 18412266108073058078", "12660671 118 18126287441851889630", "12758862 65 11891340829039495028", "13150687 139 17846789502879385526", "13248334 5 18120936109621534419", "13512321 179 17895485816486716772", "13782708 43 9439106664634618625", "14294032 229 18341321267178130157", "14359421 15 12175627248234613725", "14394314 77 18409449176927022505", "14395042 70 18188767237223199474", "14931854 50 16630531725849415440", "15064981 194 18046067326580966078", "15183329 4 13973966502303632993", "15198563 99 17627776845836563879", "15289351 153 17846219917470828544", "15350500 55 18408039589828869453", "15510800 12 9295281755311835869", "1577012 14 18411695487307259945", "15840311 113 18114184117000874310", "16989713 51 17274244198173642343", "16992610 120 18335712671893364084", "16994733 274 18343861121863782347", "19303781 99 8574420994671921785", "20105231 36 14189293816469778231", "20505436 4 18335977649389812626", "20691028 202 18263924522117813568", "21033648 29 17749399160521319051", "21057603 130 9583523135522557340", "21298829 104 18408603669221487429", "21585482 111 18336543824969298053", "21792965 68 18408610279255082928", "23522609 53 17169561925075048748", "23576562 1 17914327128753307181", "23729398 52 18191870012030467658", "24771293 8 18334012796514759389", "25269216 80 17202751714314740869", "2747138 104 12757138092167094396", "3918712 181 18272366456220764673", "4073 2 18335422353542678179", "4112364 45 18262794064738655531", "4169191 19 18333724711715203293", "4353968 344 15912784803947112348", "439807 62 9799687113085636513", "4461854 278 14057004931864333624", "4516262 110 18335696110277852871", "45266715 3 15697736869515311492", "5080951 261 16371010746300435003", "508180 173 17845936350433550176", "5109719 28 18336842956893685681", "5219985 9 9943534015776192058", "54039377 194 9655580712312525296", "57303763 176 18129389203172223496", "5937810 71 17632305545331536889", "6691757 9 16805603720299704539", "9896288 288 17897452915497472466", "9962374 69 11963690940678484561" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 79094, 10, -2 }, { 2647, 10, -2 }, { 409, 10, -2 }, { 179, 10, -2 }, { 2035, 10, -2 }, { 124, 10, -2 }, { -16, 10, -2 }, { -3257, 10, -2 }, { -258, 10, -2 }, { 178, 10, -2 }, { -5, 10, -2 }, { -14, 10, -1 }, { 62, 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 { 1718539, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4277, 10, -1 } } } } }, 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 { 6, 39, 115, 71, 102, 75, 61, 33, 62, 52, 79, 100, 27, 109, 17, 97, 77, 113, 45, 108, 76, 28, 51, 96, 90, 16, 50, 103, 93, 116, 84, 55, 89, 49, 31, 73, 83, 72, 46, 92, 70, 63, 40, 65, 81, 58, 78, 5, 74, 105, 14, 59, 57, 32, 95, 35, 24, 88, 91, 47, 114, 86, 41, 18, 30, 80, 10, 67, 112, 98, 23, 110, 12, 53, 104, 43, 106, 60, 111, 94, 42, 56, 26, 25, 107, 20, 54, 29, 68, 8, 69, 15, 85, 7, 48, 44, 9, 2, 22, 21, 36, 1, 66, 82, 101, 99, 34, 87, 19, 11, 38, 3, 13, 4, 37, 64 } } } } }, 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 -0.68", "10 0.28", "14 0.06", "15 0.28", "16 0.14", "2 -0.68", "27 0.28", "28 0.45", "29 -0.28", "3 -0.56", "30 0.42", "31 -0.14", "32 0.56", "33 0.71", "35 0.28", "36 0.28", "37 0.28", "38 0.56", "4 -0.57", "5 -0.43", "6 -0.56", "67 0.4", "68 0.06", "69 0.4", "7 -0.57", "72 0.15", "8 -0.56", "9 -0.56" } }, { 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 { "18", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 38 40 41 hydrophobe", "5 10 12 16 19 22 rings", "5 5 29 30 31 33 rings", "5 8 9 35 36 38 rings", "6 10 11 12 13 17 18 rings", "6 11 13 14 15 20 21 rings", "6 14 15 23 24 26 27 rings", "6 6 32 34 35 36 37 rings" } } }, count { heavy-atom 41, atom-chiral 12, atom-chiral-def 9, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }