PC-Compounds ::= { { id { id cid 49786905 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 33, 33, 35, 35, 35 }, aid2 { 11, 14, 18, 34, 35, 5, 9, 12, 6, 10, 18, 30, 47, 32, 34, 10, 11, 13, 36, 37, 18, 38, 39, 21, 22, 17, 19, 16, 17, 23, 20, 24, 40, 20, 41, 42, 25, 43, 26, 44, 27, 45, 28, 46, 29, 48, 29, 49, 28, 50, 51, 52, 31, 32, 33, 53, 54, 34, 55, 56, 57, 58 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, 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, 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 }, conformers { { x { { 8262, 10, -4 }, { 1219, 10, -4 }, { -62274, 10, -4 }, { 24138, 10, -4 }, { 33171, 10, -4 }, { 43623, 10, -4 }, { -11983, 10, -4 }, { -39467, 10, -4 }, { 28535, 10, -4 }, { 40943, 10, -4 }, { 20549, 10, -4 }, { 11617, 10, -4 }, { 49858, 10, -4 }, { -407, 10, -4 }, { -21655, 10, -4 }, { -18296, 10, -4 }, { -126, 10, -2 }, { -142, 10, -4 }, { 2896, 10, -4 }, { -5979, 10, -4 }, { 45884, 10, -4 }, { 62527, 10, -4 }, { -33972, 10, -4 }, { -27352, 10, -4 }, { 5458, 10, -3 }, { 71223, 10, -4 }, { -42848, 10, -4 }, { -39546, 10, -4 }, { 67249, 10, -4 }, { -25022, 10, -4 }, { -35968, 10, -4 }, { -27284, 10, -4 }, { -4866, 10, -3 }, { -49865, 10, -4 }, { -62954, 10, -4 }, { 18685, 10, -4 }, { 26317, 10, -4 }, { 12557, 10, -4 }, { 10002, 10, -4 }, { -1498, 10, -3 }, { 12175, 10, -4 }, { -3199, 10, -4 }, { 36075, 10, -4 }, { 65782, 10, -4 }, { -36769, 10, -4 }, { -24979, 10, -4 }, { -11435, 10, -4 }, { 51492, 10, -4 }, { 81088, 10, -4 }, { -52345, 10, -4 }, { -46462, 10, -4 }, { 74021, 10, -4 }, { -34733, 10, -4 }, { -1956, 10, -3 }, { -57299, 10, -4 }, { -59587, 10, -4 }, { -57166, 10, -4 }, { -73418, 10, -4 } }, y { { -278, 10, -3 }, { 25985, 10, -4 }, { 17545, 10, -4 }, { 21678, 10, -4 }, { 3091, 10, -3 }, { 24423, 10, -4 }, { 22686, 10, -4 }, { 20868, 10, -4 }, { 9057, 10, -4 }, { 1103, 10, -3 }, { -3275, 10, -4 }, { 25731, 10, -4 }, { 811, 10, -4 }, { -13116, 10, -4 }, { -23844, 10, -4 }, { -34447, 10, -4 }, { -13253, 10, -4 }, { 24873, 10, -4 }, { -23543, 10, -4 }, { -34146, 10, -4 }, { -795, 10, -3 }, { -409, 10, -4 }, { -24144, 10, -4 }, { -45036, 10, -4 }, { -17932, 10, -4 }, { -10389, 10, -4 }, { -34744, 10, -4 }, { -4517, 10, -3 }, { -19152, 10, -4 }, { 21312, 10, -4 }, { 19144, 10, -4 }, { 22089, 10, -4 }, { 17838, 10, -4 }, { 18769, 10, -4 }, { 1858, 10, -3 }, { -3399, 10, -4 }, { -12136, 10, -4 }, { 36117, 10, -4 }, { 19475, 10, -4 }, { -5092, 10, -4 }, { -24109, 10, -4 }, { -42196, 10, -4 }, { -7135, 10, -4 }, { 6329, 10, -4 }, { -1609, 10, -3 }, { -53292, 10, -4 }, { 22013, 10, -4 }, { -24747, 10, -4 }, { -11342, 10, -4 }, { -34851, 10, -4 }, { -53419, 10, -4 }, { -26923, 10, -4 }, { 1845, 10, -3 }, { 2373, 10, -3 }, { 16145, 10, -4 }, { 28436, 10, -4 }, { 10617, 10, -4 }, { 17394, 10, -4 } }, z { { 166, 10, -3 }, { -7443, 10, -4 }, { -10318, 10, -4 }, { 8411, 10, -4 }, { 4741, 10, -4 }, { -277, 10, -4 }, { 11691, 10, -4 }, { -13018, 10, -4 }, { 5846, 10, -4 }, { 327, 10, -4 }, { 8899, 10, -4 }, { 14303, 10, -4 }, { -417, 10, -3 }, { 3464, 10, -4 }, { -1564, 10, -4 }, { 7188, 10, -4 }, { -3315, 10, -4 }, { 4699, 10, -4 }, { 1207, 10, -3 }, { 13929, 10, -4 }, { -14271, 10, -4 }, { 1534, 10, -4 }, { -8306, 10, -4 }, { 894, 10, -3 }, { -18666, 10, -4 }, { -286, 10, -3 }, { -6445, 10, -4 }, { 2161, 10, -4 }, { -12961, 10, -4 }, { 6364, 10, -4 }, { 14662, 10, -4 }, { -7284, 10, -4 }, { 9135, 10, -4 }, { -4637, 10, -4 }, { -2449, 10, -3 }, { 19718, 10, -4 }, { 6028, 10, -4 }, { 1767, 10, -3 }, { 23147, 10, -4 }, { -101, 10, -2 }, { 17656, 10, -4 }, { 20702, 10, -4 }, { -18898, 10, -4 }, { 9426, 10, -4 }, { -15068, 10, -4 }, { 15618, 10, -4 }, { 2183, 10, -3 }, { -26539, 10, -4 }, { 1583, 10, -4 }, { -11715, 10, -4 }, { 3606, 10, -4 }, { -16383, 10, -4 }, { 25436, 10, -4 }, { -14657, 10, -4 }, { 1547, 10, -3 }, { -27876, 10, -4 }, { -2929, 10, -3 }, { -27454, 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 "02F7B01900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1053958, 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 { 40625, 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 { "10050765 1 18339363080425753112", "10119406 146 17984999098276443910", "10190108 129 18115606945013748923", "10864689 126 18337104541264950957", "1100329 8 18265318530746286883", "11991303 11 17968389982468496627", "12422481 6 18056223468600639939", "12788726 201 17975402826570142187", "13911987 19 18190453871149421781", "140371 6 17685781624197134672", "14866123 147 18411142437037620107", "14931854 50 18268406037571195727", "15276724 80 18194971965789937595", "15392192 29 17843710797713713964", "16067689 391 18131348596695282575", "17138139 8 17770182181819547349", "17627616 140 18119526540130277915", "17909252 39 17908428300546949584", "19301676 85 17981620260242474198", "19311894 1 18341619204437536209", "19958102 18 18266466399848412478", "20775438 99 18057013952471680340", "21279426 13 18411980273624608508", "21307412 95 18128274302565726638", "21583282 1 17531534153140742206", "21703447 108 18268987777848333146", "22440779 20 16666320967348154026", "23559900 14 18272367590545571032", "23576562 1 18114468950067706492", "244849 19 17560223851682815848", "3383291 50 18341055133445150115", "340366 18 18187096052748266972", "4058900 60 18192711138567426117", "513202 73 18189632698861117915", "59755656 520 18335135354551715903" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67777, 10, -2 }, { 154, 10, -1 }, { 584, 10, -2 }, { 155, 10, -2 }, { 1455, 10, -2 }, { 464, 10, -2 }, { 49, 10, -2 }, { -57, 10, -2 }, { 805, 10, -2 }, { -77, 10, -1 }, { -114, 10, -2 }, { -88, 10, -2 }, { -23, 10, -2 }, { 264, 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 { 1495326, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3637, 10, -1 } } } } }, 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, 62, 48, 7, 64, 32, 57, 42, 83, 90, 36, 22, 63, 56, 55, 17, 59, 79, 93, 89, 16, 52, 65, 24, 12, 34, 75, 46, 26, 73, 70, 39, 21, 41, 66, 92, 72, 10, 28, 88, 49, 58, 91, 77, 61, 25, 82, 71, 29, 11, 18, 51, 13, 84, 87, 45, 37, 6, 20, 27, 5, 81, 19, 94, 3, 78, 60, 15, 33, 47, 30, 8, 76, 35, 14, 80, 69, 31, 86, 54, 43, 74, 4, 85, 23, 53, 2, 44, 67, 68, 40, 9, 50, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.36", "10 0.17", "11 0.46", "12 0.32", "13 0.05", "14 0.08", "17 -0.15", "18 0.57", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.12", "31 -0.15", "32 0.16", "33 -0.15", "34 0.39", "35 0.28", "4 0.31", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.42", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.23", "7 -0.55", "8 -0.62", "9 -0.33" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 7 donor", "5 4 5 6 9 10 rings", "6 13 21 22 25 26 29 rings", "6 14 15 16 17 19 20 rings", "6 15 16 23 24 27 28 rings", "6 8 30 31 32 33 34 rings" } } }, count { heavy-atom 35, 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 2 } } }