PC-Compounds ::= { { id { id cid 46876435 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 12, 14, 11, 44, 13, 45, 15, 47, 12, 16, 17, 17, 18, 16, 27, 24, 25, 26, 19, 22, 52, 19, 27, 12, 13, 38, 39, 14, 40, 15, 41, 42, 43, 18, 46, 19, 21, 23, 25, 22, 48, 49, 50, 51, 24, 28, 29, 53, 30, 54, 55, 56, 31, 57, 32, 58, 33, 34, 32, 59, 60, 35, 61, 36, 62, 37, 63, 37, 64, 65 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 5, bottom 11, below 39, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 41, 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 }, conformers { { x { { 36686, 10, -4 }, { 57256, 10, -4 }, { 66183, 10, -4 }, { 33984, 10, -4 }, { 26077, 10, -4 }, { 10764, 10, -4 }, { 15939, 10, -4 }, { -3695, 10, -3 }, { -14231, 10, -4 }, { -527, 10, -3 }, { 50259, 10, -4 }, { 38689, 10, -4 }, { 58731, 10, -4 }, { 48177, 10, -4 }, { 43834, 10, -4 }, { 1635, 10, -3 }, { 22275, 10, -4 }, { 695, 10, -3 }, { -4193, 10, -4 }, { -38622, 10, -4 }, { -38575, 10, -4 }, { -25904, 10, -4 }, { -41474, 10, -4 }, { -40357, 10, -4 }, { -35879, 10, -4 }, { -34781, 10, -4 }, { 4716, 10, -4 }, { -44909, 10, -4 }, { -42512, 10, -4 }, { -20191, 10, -4 }, { -47095, 10, -4 }, { -45909, 10, -4 }, { -12918, 10, -4 }, { -13974, 10, -4 }, { 572, 10, -4 }, { -486, 10, -4 }, { 6788, 10, -4 }, { 4662, 10, -3 }, { 40877, 10, -4 }, { 65798, 10, -4 }, { 51338, 10, -4 }, { 39505, 10, -4 }, { 52316, 10, -4 }, { 65036, 10, -4 }, { 71155, 10, -4 }, { 28265, 10, -4 }, { 31392, 10, -4 }, { -39665, 10, -4 }, { -47346, 10, -4 }, { -25571, 10, -4 }, { -26431, 10, -4 }, { -13052, 10, -4 }, { -33369, 10, -4 }, { -3975, 10, -3 }, { -3998, 10, -3 }, { 3523, 10, -4 }, { -4587, 10, -3 }, { -41588, 10, -4 }, { -49743, 10, -4 }, { -47641, 10, -4 }, { -17617, 10, -4 }, { -1952, 10, -3 }, { 6234, 10, -4 }, { 436, 10, -3 }, { 17296, 10, -4 } }, y { { -582, 10, -3 }, { 6864, 10, -4 }, { -9043, 10, -4 }, { 5511, 10, -4 }, { 2524, 10, -4 }, { 6599, 10, -4 }, { 14053, 10, -4 }, { -11519, 10, -4 }, { 22814, 10, -4 }, { 24356, 10, -4 }, { 7118, 10, -4 }, { -2809, 10, -4 }, { 2635, 10, -4 }, { -1353, 10, -4 }, { 10206, 10, -4 }, { 9956, 10, -4 }, { 774, 10, -4 }, { 12377, 10, -4 }, { 19883, 10, -4 }, { 9677, 10, -4 }, { 22117, 10, -4 }, { 30491, 10, -4 }, { 898, 10, -3 }, { -4427, 10, -4 }, { -3082, 10, -4 }, { -25812, 10, -4 }, { 21209, 10, -4 }, { 18498, 10, -4 }, { -881, 10, -3 }, { -29635, 10, -4 }, { 14259, 10, -4 }, { 811, 10, -4 }, { -28469, 10, -4 }, { -34339, 10, -4 }, { -32007, 10, -4 }, { -37877, 10, -4 }, { -36711, 10, -4 }, { 1733, 10, -3 }, { -12147, 10, -4 }, { 10251, 10, -4 }, { -9822, 10, -4 }, { 1842, 10, -3 }, { 14018, 10, -4 }, { 12616, 10, -4 }, { -11738, 10, -4 }, { -4806, 10, -4 }, { 1304, 10, -3 }, { 19198, 10, -4 }, { 2823, 10, -3 }, { 34749, 10, -4 }, { 3903, 10, -3 }, { 19261, 10, -4 }, { -6768, 10, -4 }, { -29476, 10, -4 }, { -30651, 10, -4 }, { 24946, 10, -4 }, { 29019, 10, -4 }, { -19234, 10, -4 }, { 21557, 10, -4 }, { -2258, 10, -4 }, { -24936, 10, -4 }, { -3528, 10, -3 }, { -3111, 10, -3 }, { -41527, 10, -4 }, { -39448, 10, -4 } }, z { { 10082, 10, -4 }, { -16637, 10, -4 }, { 3966, 10, -4 }, { 35566, 10, -4 }, { -10255, 10, -4 }, { -25936, 10, -4 }, { 857, 10, -3 }, { -3438, 10, -4 }, { -19863, 10, -4 }, { 2271, 10, -4 }, { -4357, 10, -4 }, { -3883, 10, -4 }, { 7384, 10, -4 }, { 1762, 10, -3 }, { 26529, 10, -4 }, { -4197, 10, -4 }, { -23296, 10, -4 }, { -14087, 10, -4 }, { -10472, 10, -4 }, { -9811, 10, -4 }, { -18358, 10, -4 }, { -16687, 10, -4 }, { 4114, 10, -4 }, { 786, 10, -3 }, { -14166, 10, -4 }, { -4057, 10, -4 }, { 10873, 10, -4 }, { 13919, 10, -4 }, { 20973, 10, -4 }, { -436, 10, -3 }, { 27078, 10, -4 }, { 30529, 10, -4 }, { -16205, 10, -4 }, { 7207, 10, -4 }, { -16485, 10, -4 }, { 6929, 10, -4 }, { -4917, 10, -4 }, { -2688, 10, -4 }, { -9207, 10, -4 }, { 10803, 10, -4 }, { 23816, 10, -4 }, { 20755, 10, -4 }, { 32301, 10, -4 }, { -15676, 10, -4 }, { 11878, 10, -4 }, { -30361, 10, -4 }, { 41147, 10, -4 }, { -28886, 10, -4 }, { -15911, 10, -4 }, { -6593, 10, -4 }, { -23542, 10, -4 }, { -29285, 10, -4 }, { -2402, 10, -3 }, { -13136, 10, -4 }, { 4276, 10, -4 }, { 20986, 10, -4 }, { 11397, 10, -4 }, { 23813, 10, -4 }, { 34684, 10, -4 }, { 40812, 10, -4 }, { -25337, 10, -4 }, { 16504, 10, -4 }, { -25709, 10, -4 }, { 15937, 10, -4 }, { -5131, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB471300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 861286, 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 { 97138, 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 { "10675989 125 16891716044578612949", "12156800 1 16762467675618107127", "12422481 6 18261961721540750227", "12633257 1 18272657891115403277", "13726171 33 17835276636990256492", "14020679 6 17632025186217855681", "14068700 675 17914321623375367647", "14395042 24 18193853746356435075", "144659 39 17750233612848528493", "14840074 17 18187369826267710778", "15064986 96 18043277715974673289", "15484559 13 11612878299218327126", "16112460 7 18269563891022240240", "19319366 153 16377521099754192741", "20511986 3 17386271156688167788", "20764821 26 18339643459494317317", "20775438 99 11030074846792951849", "21796203 349 17825704198073933968", "238918 7 18411700958827206686", "3493558 16 11887688272802236216", "35225 105 17482225643738889283", "392239 28 18130779015422352096", "469060 322 18335429006235632775", "5081480 168 8573843819243243391", "5265222 85 18334861632007175716", "56638632 33 17038359022612572482" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70808, 10, -2 }, { 1228, 10, -2 }, { 412, 10, -2 }, { 298, 10, -2 }, { 1226, 10, -2 }, { 415, 10, -2 }, { -15, 10, -1 }, { -347, 10, -2 }, { -624, 10, -2 }, { -318, 10, -2 }, { 112, 10, -2 }, { -49, 10, -2 }, { -127, 10, -2 }, { 43, 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 { 156349, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 377, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 158, 161, 100, 61, 117, 109, 136, 118, 93, 10, 52, 17, 111, 193, 116, 101, 108, 107, 165, 16, 146, 77, 15, 142, 175, 128, 127, 156, 129, 98, 123, 113, 53, 88, 99, 173, 197, 40, 46, 82, 63, 4, 64, 85, 149, 189, 20, 153, 44, 200, 48, 154, 59, 18, 168, 137, 171, 71, 31, 150, 105, 47, 172, 151, 50, 155, 141, 45, 72, 42, 124, 182, 135, 26, 25, 28, 62, 125, 194, 27, 102, 35, 176, 152, 65, 81, 60, 79, 177, 160, 164, 41, 186, 191, 148, 187, 198, 122, 56, 103, 96, 34, 120, 14, 196, 170, 130, 178, 55, 126, 69, 19, 167, 185, 119, 174, 190, 179, 94, 75, 131, 195, 121, 110, 147, 73, 159, 24, 133, 92, 30, 162, 106, 138, 74, 78, 87, 144, 51, 157, 192, 90, 95, 5, 188, 114, 91, 163, 166, 115, 89, 84, 83, 67, 29, 143, 132, 3, 145, 39, 80, 57, 49, 134, 199, 70, 169, 11, 183, 104, 76, 54, 180, 12, 112, 97, 58, 184, 32, 86, 140, 22, 7, 13, 43, 68, 139, 21, 23, 2, 66, 181, 38, 33, 6, 37, 9, 8, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.56", "10 -0.62", "11 0.28", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 0.04", "18 0.23", "19 0.41", "2 -0.68", "20 -0.18", "21 0.18", "22 0.37", "24 -0.15", "25 -0.3", "26 0.4", "27 0.47", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.68", "44 0.4", "45 0.4", "46 0.15", "47 0.4", "5 0.05", "52 0.4", "53 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.57", "8 0.05", "9 -0.87" } }, { 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 { 9, 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 { "19", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 cation", "1 9 cation", "1 9 donor", "3 5 6 17 cation", "3 5 7 16 cation", "3 7 10 27 cation", "5 1 11 12 13 14 rings", "5 5 6 16 17 18 rings", "5 8 20 23 24 25 rings", "6 23 24 28 29 31 32 rings", "6 30 33 34 35 36 37 rings", "6 7 10 16 18 19 27 rings" } } }, count { heavy-atom 37, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }