PC-Compounds ::= { { id { id cid 16760045 }, 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 }, element { 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, 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, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29 }, aid2 { 21, 23, 21, 64, 28, 30, 28, 66, 30, 7, 8, 13, 14, 9, 31, 32, 10, 12, 11, 33, 34, 11, 16, 35, 36, 15, 37, 38, 39, 40, 41, 42, 43, 44, 17, 45, 46, 47, 48, 49, 22, 25, 19, 21, 24, 50, 20, 51, 52, 22, 53, 54, 55, 56, 26, 27, 57, 26, 58, 59, 60, 61, 62, 28, 29, 63, 30, 65 }, order { single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 19, top 21, bottom 24, below 50, parity any, type tetrahedral }, tetrahedral { center 21, above 1, top 2, bottom 18, below 55, parity any, type tetrahedral }, tetrahedral { center 23, above 1, top 26, bottom 27, below 57, parity any, type tetrahedral }, tetrahedral { center 28, above 3, top 4, bottom 27, below 63, parity any, type tetrahedral }, planar { left 17, ltop 15, lbottom 25, right 22, rtop 56, rbottom 20, parity opposite, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -33426, 10, -4 }, { -13936, 10, -4 }, { -70979, 10, -4 }, { -5289, 10, -3 }, { -8631, 10, -3 }, { 58004, 10, -4 }, { 72738, 10, -4 }, { 48489, 10, -4 }, { 74078, 10, -4 }, { 52376, 10, -4 }, { 6604, 10, -3 }, { 34525, 10, -4 }, { 53815, 10, -4 }, { 57587, 10, -4 }, { 33683, 10, -4 }, { 43846, 10, -4 }, { 19564, 10, -4 }, { -12517, 10, -4 }, { -14185, 10, -4 }, { -4092, 10, -4 }, { -19206, 10, -4 }, { 10177, 10, -4 }, { -38138, 10, -4 }, { -18399, 10, -4 }, { 1626, 10, -3 }, { -3003, 10, -3 }, { -52511, 10, -4 }, { -56732, 10, -4 }, { -62987, 10, -4 }, { -74845, 10, -4 }, { 79007, 10, -4 }, { 76791, 10, -4 }, { 70676, 10, -4 }, { 84616, 10, -4 }, { 65008, 10, -4 }, { 71719, 10, -4 }, { 31455, 10, -4 }, { 27211, 10, -4 }, { 44062, 10, -4 }, { 53119, 10, -4 }, { 61028, 10, -4 }, { 60307, 10, -4 }, { 47841, 10, -4 }, { 6484, 10, -3 }, { 40337, 10, -4 }, { 36842, 10, -4 }, { 41311, 10, -4 }, { 34512, 10, -4 }, { 4937, 10, -3 }, { -1936, 10, -4 }, { -24342, 10, -4 }, { -12888, 10, -4 }, { -5542, 10, -4 }, { -6392, 10, -4 }, { -1688, 10, -3 }, { 13045, 10, -4 }, { -37368, 10, -4 }, { -12918, 10, -4 }, { 1889, 10, -3 }, { 22023, 10, -4 }, { 5799, 10, -4 }, { -33693, 10, -4 }, { -52771, 10, -4 }, { -14851, 10, -4 }, { -6308, 10, -3 }, { -52359, 10, -4 } }, y { { 347, 10, -3 }, { -5163, 10, -4 }, { -466, 10, -4 }, { 14509, 10, -4 }, { -12185, 10, -4 }, { -4698, 10, -4 }, { -6772, 10, -4 }, { -4132, 10, -4 }, { -17621, 10, -4 }, { -8086, 10, -4 }, { -13937, 10, -4 }, { 995, 10, -4 }, { -16305, 10, -4 }, { 845, 10, -3 }, { 1603, 10, -3 }, { -6971, 10, -4 }, { 21086, 10, -4 }, { 2432, 10, -4 }, { 14872, 10, -4 }, { 25917, 10, -4 }, { 4312, 10, -4 }, { 21339, 10, -4 }, { -9351, 10, -4 }, { -9431, 10, -4 }, { 25748, 10, -4 }, { -14876, 10, -4 }, { -7682, 10, -4 }, { 953, 10, -4 }, { -1352, 10, -3 }, { -8919, 10, -4 }, { -93, 10, -2 }, { 2588, 10, -4 }, { -2726, 10, -3 }, { -18925, 10, -4 }, { -22916, 10, -4 }, { -6626, 10, -4 }, { -1485, 10, -4 }, { -4277, 10, -4 }, { -14503, 10, -4 }, { -25808, 10, -4 }, { -1763, 10, -3 }, { 17079, 10, -4 }, { 10255, 10, -4 }, { 8069, 10, -4 }, { 21832, 10, -4 }, { 18442, 10, -4 }, { -16962, 10, -4 }, { -1499, 10, -4 }, { -1705, 10, -4 }, { 6, 10, -3 }, { 18939, 10, -4 }, { 12198, 10, -4 }, { 34063, 10, -4 }, { 3031, 10, -3 }, { 14246, 10, -4 }, { 17818, 10, -4 }, { -16303, 10, -4 }, { -13707, 10, -4 }, { 36309, 10, -4 }, { 20036, 10, -4 }, { 24332, 10, -4 }, { -23686, 10, -4 }, { -2699, 10, -4 }, { -1299, 10, -4 }, { -20333, 10, -4 }, { 18522, 10, -4 } }, z { { -10387, 10, -4 }, { -20901, 10, -4 }, { 9286, 10, -4 }, { 733, 10, -3 }, { -3247, 10, -4 }, { -10473, 10, -4 }, { -6072, 10, -4 }, { 166, 10, -3 }, { 4483, 10, -4 }, { 14033, 10, -4 }, { 16875, 10, -4 }, { -1109, 10, -4 }, { -19768, 10, -4 }, { -1857, 10, -3 }, { 1128, 10, -4 }, { 26427, 10, -4 }, { -81, 10, -3 }, { 2115, 10, -4 }, { 10857, 10, -4 }, { 7629, 10, -4 }, { -11627, 10, -4 }, { 8851, 10, -4 }, { -5958, 10, -4 }, { 9258, 10, -4 }, { -14744, 10, -4 }, { 5455, 10, -4 }, { -2174, 10, -4 }, { 9095, 10, -4 }, { -7938, 10, -4 }, { -703, 10, -4 }, { -14716, 10, -4 }, { -1982, 10, -4 }, { 53, 10, -3 }, { 7204, 10, -4 }, { 23091, 10, -4 }, { 22774, 10, -4 }, { -11333, 10, -4 }, { 5145, 10, -4 }, { -24418, 10, -4 }, { -14364, 10, -4 }, { -27915, 10, -4 }, { -12395, 10, -4 }, { -23213, 10, -4 }, { -26799, 10, -4 }, { -5293, 10, -4 }, { 11368, 10, -4 }, { 30125, 10, -4 }, { 24998, 10, -4 }, { 3429, 10, -3 }, { 532, 10, -4 }, { 10028, 10, -4 }, { 21441, 10, -4 }, { 14843, 10, -4 }, { -2102, 10, -4 }, { -15593, 10, -4 }, { 18751, 10, -4 }, { -14416, 10, -4 }, { 17601, 10, -4 }, { -15908, 10, -4 }, { -22115, 10, -4 }, { -17525, 10, -4 }, { 10654, 10, -4 }, { 18635, 10, -4 }, { -29775, 10, -4 }, { -16269, 10, -4 }, { 16169, 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 "00FFBCED00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 413462, 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 { 5586, 10, -2 } }, { 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 13326854448081533754", "10299344 5 18186523198066977971", "10753850 27 18335698334802068488", "11456790 92 17988938794878415355", "12166972 35 17894914023194885452", "12522641 33 18116438240762041756", "12592606 108 18411417345568425931", "13533116 47 18339078297712392248", "13673619 4 18186796980720760989", "13685833 64 18412543219525778916", "13782708 43 18263080088866389299", "14068700 675 18412545401248470016", "14216079 64 18272653441328662246", "14347424 109 17846213397294015096", "150020 25 14634871928909960355", "15183329 4 18186802482673522033", "15849732 13 17346597478459154103", "18393751 57 12103845657036381157", "20567600 234 13470688169828753057", "21365058 113 17095525119238247069", "21792934 111 17060337418776210705", "221357 26 16225764108507631644", "23522609 53 18044122131424086996", "23559900 14 18042125530150443301", "3004659 81 18409451409881975312", "312425 54 16056872546612046846", "3383291 50 18201718466344235759", "3472631 163 11530773608876537970", "4098825 35 16805599227241445684", "439807 62 17530962471544921650", "46194498 28 16370724864001352780", "59682541 52 15791728582070710458" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58804, 10, -2 }, { 2351, 10, -2 }, { 228, 10, -2 }, { 182, 10, -2 }, { 1358, 10, -2 }, { 14, 10, -1 }, { -1, 10, -2 }, { -1465, 10, -2 }, { 84, 10, -2 }, { -121, 10, -2 }, { -11, 10, -2 }, { -259, 10, -2 }, { -24, 10, -2 }, { -149, 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 { 1218353, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3342, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 82, 25, 15, 120, 34, 50, 84, 48, 148, 27, 107, 96, 31, 3, 67, 19, 7, 62, 9, 76, 6, 22, 35, 28, 133, 79, 134, 39, 30, 12, 118, 21, 14, 141, 130, 49, 61, 81, 86, 65, 94, 85, 92, 59, 108, 26, 32, 20, 137, 40, 89, 119, 52, 58, 55, 112, 44, 109, 41, 124, 4, 104, 13, 2, 53, 56, 106, 10, 51, 33, 129, 42, 74, 110, 151, 23, 88, 66, 37, 70, 75, 90, 83, 46, 143, 77, 8, 64, 131, 16, 78, 60, 47, 132, 87, 24, 126, 103, 102, 18, 38, 111, 11, 145, 113, 135, 123, 29, 114, 142, 100, 36, 69, 121, 138, 43, 72, 1, 122, 91, 93, 57, 136, 139, 97, 125, 17, 45, 115, 54, 146, 144, 71, 95, 73, 117, 128, 149, 63, 116, 140, 150, 101, 105, 98, 147, 68, 80, 99, 127 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.56", "10 -0.28", "11 0.14", "12 0.14", "15 0.14", "16 0.14", "17 -0.28", "18 0.14", "2 -0.68", "20 0.14", "21 0.56", "22 -0.29", "23 0.56", "24 -0.29", "25 0.14", "26 -0.29", "27 -0.28", "28 0.7", "29 -0.14", "3 -0.43", "30 0.71", "4 -0.68", "5 -0.57", "56 0.15", "58 0.15", "6 0.14", "62 0.15", "64 0.4", "65 0.15", "66 0.4", "8 -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 { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 25 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "3 6 13 14 hydrophobe", "5 3 27 28 29 30 rings", "6 1 18 21 23 24 26 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }