PC-Compounds ::= { { id { id cid 60158794 }, 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 }, element { s, o, o, o, o, 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, 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, 1, 1, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 2, 3, 6, 13, 17, 26, 17, 11, 15, 12, 14, 16, 10, 20, 25, 10, 19, 12, 17, 34, 35, 36, 14, 37, 38, 39, 40, 18, 41, 42, 19, 43, 44, 21, 22, 20, 45, 23, 46, 24, 47, 27, 50, 27, 51, 28, 48, 49, 52, 53, 54, 55, 29, 30, 31, 56, 32, 57, 33, 58, 33, 59, 60 }, order { double, double, single, single, single, single, double, 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, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 12, bottom 17, below 34, 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 }, conformers { { x { { -35629, 10, -4 }, { -37786, 10, -4 }, { -47045, 10, -4 }, { -6481, 10, -4 }, { -2833, 10, -3 }, { -24582, 10, -4 }, { -3701, 10, -4 }, { 37413, 10, -4 }, { 29307, 10, -4 }, { 39479, 10, -4 }, { -12535, 10, -4 }, { -7124, 10, -4 }, { -26286, 10, -4 }, { -14705, 10, -4 }, { -22396, 10, -4 }, { 8306, 10, -4 }, { -16966, 10, -4 }, { -26397, 10, -4 }, { 20897, 10, -4 }, { 25892, 10, -4 }, { -3944, 10, -3 }, { -1707, 10, -3 }, { -43156, 10, -4 }, { -20786, 10, -4 }, { 46778, 10, -4 }, { -9336, 10, -4 }, { -33828, 10, -4 }, { 45465, 10, -4 }, { 5078, 10, -3 }, { 38937, 10, -4 }, { 49566, 10, -4 }, { 37722, 10, -4 }, { 43037, 10, -4 }, { -4414, 10, -4 }, { 1894, 10, -4 }, { -13733, 10, -4 }, { -33482, 10, -4 }, { -22968, 10, -4 }, { -10929, 10, -4 }, { -18318, 10, -4 }, { -11971, 10, -4 }, { -28123, 10, -4 }, { 7625, 10, -4 }, { 9511, 10, -4 }, { 22403, 10, -4 }, { -46808, 10, -4 }, { -6864, 10, -4 }, { 56889, 10, -4 }, { 45342, 10, -4 }, { -53312, 10, -4 }, { -13521, 10, -4 }, { -177, 10, -4 }, { -12491, 10, -4 }, { -17039, 10, -4 }, { -36722, 10, -4 }, { 5594, 10, -3 }, { 34729, 10, -4 }, { 53714, 10, -4 }, { 32629, 10, -4 }, { 42091, 10, -4 } }, y { { 17946, 10, -4 }, { 25317, 10, -4 }, { 12909, 10, -4 }, { 1325, 10, -4 }, { -2633, 10, -4 }, { 5165, 10, -4 }, { 27314, 10, -4 }, { 14261, 10, -4 }, { 27675, 10, -4 }, { 1952, 10, -3 }, { 6737, 10, -4 }, { 20916, 10, -4 }, { 28142, 10, -4 }, { 3579, 10, -3 }, { -4486, 10, -4 }, { 35605, 10, -4 }, { 1253, 10, -4 }, { -18481, 10, -4 }, { 27401, 10, -4 }, { 18888, 10, -4 }, { -22855, 10, -4 }, { -27097, 10, -4 }, { -35843, 10, -4 }, { -40086, 10, -4 }, { 4886, 10, -4 }, { -3694, 10, -4 }, { -44459, 10, -4 }, { -9032, 10, -4 }, { -11983, 10, -4 }, { -1895, 10, -3 }, { -24856, 10, -4 }, { -31821, 10, -4 }, { -34774, 10, -4 }, { 316, 10, -4 }, { 20008, 10, -4 }, { 27227, 10, -4 }, { 35353, 10, -4 }, { 21937, 10, -4 }, { 42274, 10, -4 }, { 42538, 10, -4 }, { -4241, 10, -4 }, { -1498, 10, -4 }, { 41949, 10, -4 }, { 42433, 10, -4 }, { 15861, 10, -4 }, { -16251, 10, -4 }, { -23846, 10, -4 }, { 8765, 10, -4 }, { 4816, 10, -4 }, { -39249, 10, -4 }, { -46796, 10, -4 }, { -3102, 10, -4 }, { -14156, 10, -4 }, { 2419, 10, -4 }, { -54573, 10, -4 }, { -4372, 10, -4 }, { -16778, 10, -4 }, { -27158, 10, -4 }, { -39543, 10, -4 }, { -44796, 10, -4 } }, z { { -4784, 10, -4 }, { 7514, 10, -4 }, { -12208, 10, -4 }, { 28289, 10, -4 }, { 21912, 10, -4 }, { -222, 10, -3 }, { -4789, 10, -4 }, { -6777, 10, -4 }, { 7958, 10, -4 }, { 5405, 10, -4 }, { 637, 10, -3 }, { 8032, 10, -4 }, { -15979, 10, -4 }, { -9725, 10, -4 }, { -13335, 10, -4 }, { -3101, 10, -4 }, { 19573, 10, -4 }, { -9592, 10, -4 }, { -2819, 10, -4 }, { -12352, 10, -4 }, { -11896, 10, -4 }, { -3817, 10, -4 }, { -8425, 10, -4 }, { -347, 10, -4 }, { -12434, 10, -4 }, { 41384, 10, -4 }, { -265, 10, -3 }, { -6767, 10, -4 }, { 5787, 10, -4 }, { -14085, 10, -4 }, { 11024, 10, -4 }, { -8849, 10, -4 }, { 3706, 10, -4 }, { 2746, 10, -4 }, { 14247, 10, -4 }, { 14108, 10, -4 }, { -20042, 10, -4 }, { -24363, 10, -4 }, { -17745, 10, -4 }, { -1856, 10, -4 }, { -16756, 10, -4 }, { -22202, 10, -4 }, { 5836, 10, -4 }, { -11624, 10, -4 }, { -22124, 10, -4 }, { -16386, 10, -4 }, { -1996, 10, -4 }, { -10682, 10, -4 }, { -23308, 10, -4 }, { -10217, 10, -4 }, { 4143, 10, -4 }, { 47323, 10, -4 }, { 40821, 10, -4 }, { 46182, 10, -4 }, { 51, 10, -4 }, { 11576, 10, -4 }, { -23867, 10, -4 }, { 20794, 10, -4 }, { -14541, 10, -4 }, { 7782, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395F34A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 760038, 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 { 40617, 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 { "10254770 206 17829872258135422434", "107951 10 17315367933510347229", "10928967 22 18266200382432755998", "13165053 137 16749584345356055811", "13560911 43 18262231244246208634", "1361 2 17834955274271790093", "14918310 93 14574672915833451546", "15219648 89 17195493932275954371", "15361156 5 18041573494083929100", "17909252 39 17977938313453441417", "19958102 18 18336248107885542717", "20764821 26 18336552629451002382", "20775530 9 18200031892489013414", "21703447 108 18126838528799255508", "3383291 50 18122903122989951518", "345986 75 17272869842038531451", "354706 35 17391920640499240460", "4394409 98 17539377974165958134", "463206 1 18410855430554066116", "469060 322 18049169057250842696", "5309563 4 18050852422554310902", "70251023 43 17975413826503892337", "9981440 41 17615975409113452587" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63459, 10, -2 }, { 1075, 10, -2 }, { 625, 10, -2 }, { 224, 10, -2 }, { 992, 10, -2 }, { 258, 10, -2 }, { -295, 10, -2 }, { 683, 10, -2 }, { 263, 10, -2 }, { -237, 10, -2 }, { 174, 10, -2 }, { -105, 10, -2 }, { 2, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1334062, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 357, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 57, 81, 197, 107, 82, 156, 209, 203, 141, 67, 140, 22, 105, 121, 24, 122, 14, 16, 171, 5, 126, 6, 149, 169, 144, 7, 119, 139, 127, 117, 75, 189, 211, 210, 150, 180, 178, 93, 195, 162, 208, 207, 154, 173, 102, 194, 148, 80, 112, 161, 204, 201, 115, 131, 13, 143, 44, 202, 124, 177, 91, 78, 179, 167, 45, 155, 185, 142, 23, 147, 38, 181, 66, 43, 160, 69, 214, 108, 83, 87, 129, 134, 192, 215, 62, 133, 21, 30, 163, 97, 61, 20, 53, 10, 18, 88, 58, 12, 109, 168, 60, 56, 130, 37, 120, 206, 90, 89, 106, 128, 31, 125, 64, 32, 103, 118, 198, 151, 54, 166, 86, 46, 190, 63, 47, 48, 183, 27, 132, 36, 8, 15, 188, 49, 29, 99, 71, 50, 113, 193, 98, 25, 92, 28, 136, 199, 159, 165, 184, 182, 26, 59, 138, 100, 33, 157, 174, 96, 34, 85, 79, 158, 152, 9, 19, 213, 200, 212, 123, 3, 111, 74, 95, 205, 77, 196, 146, 186, 191, 73, 35, 101, 51, 52, 94, 40, 68, 114, 187, 4, 216, 104, 137, 65, 135, 170, 164, 11, 41, 116, 172, 39, 55, 175, 2, 70, 145, 176, 42, 110, 84, 76, 17, 72, 153 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.33", "10 -0.42", "11 0.42", "12 0.27", "13 0.11", "14 0.27", "15 0.5", "16 0.45", "17 0.66", "18 -0.14", "19 0.05", "2 -0.65", "20 -0.3", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.4", "26 0.28", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.43", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.85", "60 0.15", "7 -0.81", "8 0.31", "9 -0.23" } }, { 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 { 92, 10, -1 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 7 cation", "5 8 9 10 19 20 rings", "6 18 21 22 23 24 27 rings", "6 28 29 30 31 32 33 rings", "7 1 6 7 11 12 13 14 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }