PC-Compounds ::= { { id { id cid 70229203 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 14, 19, 13, 54, 13, 24, 8, 15, 38, 16, 22, 23, 22, 30, 9, 13, 35, 10, 36, 37, 11, 12, 17, 39, 18, 40, 17, 18, 20, 21, 19, 41, 42, 43, 44, 45, 46, 47, 48, 49, 24, 50, 25, 51, 52, 53, 26, 27, 55, 28, 29, 31, 56, 32, 57, 33, 58, 31, 59, 60, 34, 61, 34, 62, 63 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 13, below 35, parity clockwise, type tetrahedral }, planar { left 15, ltop 5, lbottom 20, right 21, rtop 24, rbottom 50, parity any, 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 }, conformers { { x { { -30802, 10, -4 }, { 17965, 10, -4 }, { 28711, 10, -4 }, { 6469, 10, -3 }, { 40006, 10, -4 }, { -5658, 10, -3 }, { -57018, 10, -4 }, { 27296, 10, -4 }, { 16147, 10, -4 }, { 3615, 10, -4 }, { 1968, 10, -4 }, { -6307, 10, -4 }, { 24933, 10, -4 }, { -1952, 10, -3 }, { 47319, 10, -4 }, { -50343, 10, -4 }, { -9599, 10, -4 }, { -17875, 10, -4 }, { -35228, 10, -4 }, { 60128, 10, -4 }, { 44071, 10, -4 }, { -59795, 10, -4 }, { -59464, 10, -4 }, { 52505, 10, -4 }, { -6569, 10, -3 }, { 45577, 10, -4 }, { -68939, 10, -4 }, { 3264, 10, -3 }, { 51998, 10, -4 }, { -60318, 10, -4 }, { -66235, 10, -4 }, { 26121, 10, -4 }, { 45481, 10, -4 }, { 32543, 10, -4 }, { 27613, 10, -4 }, { 13662, 10, -4 }, { 19432, 10, -4 }, { 43355, 10, -4 }, { 9645, 10, -4 }, { -5178, 10, -4 }, { -53168, 10, -4 }, { -53814, 10, -4 }, { -10346, 10, -4 }, { -25578, 10, -4 }, { -30607, 10, -4 }, { -32521, 10, -4 }, { 60285, 10, -4 }, { 61341, 10, -4 }, { 68782, 10, -4 }, { 34819, 10, -4 }, { -5641, 10, -3 }, { -53939, 10, -4 }, { -70209, 10, -4 }, { 16409, 10, -4 }, { -67975, 10, -4 }, { -73569, 10, -4 }, { 27443, 10, -4 }, { 6206, 10, -3 }, { -58003, 10, -4 }, { -68681, 10, -4 }, { 16066, 10, -4 }, { 50476, 10, -4 }, { 27472, 10, -4 } }, y { { -8312, 10, -4 }, { -42754, 10, -4 }, { -48957, 10, -4 }, { 11086, 10, -4 }, { -23562, 10, -4 }, { -784, 10, -4 }, { 19664, 10, -4 }, { -253, 10, -2 }, { -19201, 10, -4 }, { -16291, 10, -4 }, { -3874, 10, -4 }, { -26025, 10, -4 }, { -40151, 10, -4 }, { -10924, 10, -4 }, { -12033, 10, -4 }, { 559, 10, -3 }, { -1192, 10, -4 }, { -23343, 10, -4 }, { 5246, 10, -4 }, { -12176, 10, -4 }, { -984, 10, -4 }, { 644, 10, -3 }, { -15113, 10, -4 }, { 11323, 10, -4 }, { -554, 10, -4 }, { 24337, 10, -4 }, { 6477, 10, -4 }, { 26012, 10, -4 }, { 34898, 10, -4 }, { 26165, 10, -4 }, { 20094, 10, -4 }, { 3825, 10, -3 }, { 47136, 10, -4 }, { 48812, 10, -4 }, { -20907, 10, -4 }, { -25839, 10, -4 }, { -9839, 10, -4 }, { -30851, 10, -4 }, { 3766, 10, -4 }, { -35726, 10, -4 }, { 313, 10, -4 }, { 15908, 10, -4 }, { 8489, 10, -4 }, { -30956, 10, -4 }, { 10194, 10, -4 }, { 10697, 10, -4 }, { -20485, 10, -4 }, { -3124, 10, -4 }, { -13495, 10, -4 }, { -43, 10, -3 }, { -19282, 10, -4 }, { -20682, 10, -4 }, { -17053, 10, -4 }, { -52363, 10, -4 }, { -1114, 10, -3 }, { 1363, 10, -4 }, { 18075, 10, -4 }, { 3376, 10, -3 }, { 36765, 10, -4 }, { 25775, 10, -4 }, { 39572, 10, -4 }, { 55359, 10, -4 }, { 58343, 10, -4 } }, z { { 19065, 10, -4 }, { 11258, 10, -4 }, { -7735, 10, -4 }, { -1717, 10, -4 }, { -8553, 10, -4 }, { 9617, 10, -4 }, { -2339, 10, -4 }, { -2051, 10, -4 }, { -10622, 10, -4 }, { -2724, 10, -4 }, { 3414, 10, -4 }, { -1545, 10, -4 }, { -117, 10, -4 }, { 11911, 10, -4 }, { -7777, 10, -4 }, { 2098, 10, -3 }, { 10733, 10, -4 }, { 5772, 10, -4 }, { 19483, 10, -4 }, { -15731, 10, -4 }, { -792, 10, -4 }, { -1954, 10, -4 }, { 10349, 10, -4 }, { -435, 10, -4 }, { -12362, 10, -4 }, { 1171, 10, -4 }, { -23909, 10, -4 }, { -3765, 10, -4 }, { 7634, 10, -4 }, { -13724, 10, -4 }, { -24683, 10, -4 }, { -2238, 10, -4 }, { 9162, 10, -4 }, { 4226, 10, -4 }, { 8004, 10, -4 }, { -1902, 10, -3 }, { -15328, 10, -4 }, { -14771, 10, -4 }, { 2642, 10, -4 }, { -6311, 10, -4 }, { 30177, 10, -4 }, { 22288, 10, -4 }, { 15597, 10, -4 }, { 6648, 10, -4 }, { 28102, 10, -4 }, { 10347, 10, -4 }, { -22889, 10, -4 }, { -21775, 10, -4 }, { -9152, 10, -4 }, { 4844, 10, -4 }, { 20017, 10, -4 }, { 2698, 10, -4 }, { 9432, 10, -4 }, { 12471, 10, -4 }, { -12211, 10, -4 }, { -32296, 10, -4 }, { -9055, 10, -4 }, { 11583, 10, -4 }, { -13823, 10, -4 }, { -33585, 10, -4 }, { -6125, 10, -4 }, { 14201, 10, -4 }, { 5407, 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 "042F9CD300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1161909, 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 { 60956, 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 { "10258939 38 17899706948873175043", "10556698 54 17828184520940649045", "10811444 77 18408318899693722141", "11479125 193 18269822272144826029", "12422481 6 17604427521791473517", "12717326 135 16299210342892830413", "12857493 111 17690279309396731982", "12925494 130 18125166180756919266", "13878862 14 18408597050929572766", "14556957 393 17346606236145956361", "15082195 135 18340761542697642643", "15274700 147 17039511864913021797", "15328829 1 17561073705261829061", "15400415 2 17909555291972175400", "15705408 1 17055586282687634094", "18470217 77 17532665744264043091", "20501277 246 18113618945605454276", "21033648 29 17458355100492783691", "21133410 127 17829047963664746804", "21585483 110 18409451409734470600", "21859007 373 18040426703023486053", "22121540 332 17823121359471264525", "23569914 2 17535426497465466797", "3882209 13 17903620896808823250", "4015057 19 18265344914904290755", "4173938 77 18342185478880416908", "437795 171 17905886233801119760", "437795 96 18334298712107748113", "58902169 19 17775288209869064927", "6036956 94 17258499375413656580" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66128, 10, -2 }, { 1967, 10, -2 }, { 636, 10, -2 }, { 181, 10, -2 }, { 22, 10, 0 }, { 124, 10, -2 }, { 21, 10, -2 }, { 1351, 10, -2 }, { 685, 10, -2 }, { -1165, 10, -2 }, { -14, 10, -2 }, { 386, 10, -2 }, { 35, 10, -2 }, { 435, 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 { 1402421, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3662, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 82, 103, 125, 73, 157, 221, 219, 205, 1, 50, 33, 117, 242, 38, 172, 158, 156, 239, 217, 235, 124, 230, 110, 164, 128, 222, 179, 146, 54, 88, 184, 15, 63, 153, 105, 99, 155, 122, 160, 76, 43, 199, 232, 66, 215, 81, 178, 238, 86, 202, 126, 207, 101, 70, 163, 89, 154, 56, 210, 46, 34, 98, 119, 147, 39, 243, 85, 214, 12, 234, 174, 241, 231, 90, 168, 120, 133, 57, 100, 145, 149, 233, 191, 106, 74, 65, 4, 194, 167, 60, 136, 169, 52, 192, 236, 23, 104, 226, 185, 84, 216, 141, 161, 152, 53, 109, 91, 36, 240, 25, 31, 116, 96, 7, 227, 114, 181, 225, 129, 213, 112, 211, 13, 150, 130, 20, 196, 79, 113, 140, 71, 6, 159, 92, 102, 107, 143, 162, 197, 203, 139, 118, 19, 229, 27, 62, 188, 83, 132, 37, 123, 41, 9, 166, 173, 18, 131, 209, 134, 108, 87, 201, 42, 30, 78, 182, 171, 148, 138, 11, 16, 115, 220, 190, 95, 77, 40, 237, 45, 224, 195, 175, 21, 94, 61, 68, 170, 198, 204, 35, 80, 69, 93, 72, 187, 200, 51, 127, 97, 177, 49, 44, 176, 183, 67, 24, 223, 55, 121, 29, 218, 17, 8, 144, 10, 64, 14, 186, 180, 208, 59, 47, 212, 58, 193, 26, 165, 48, 206, 3, 75, 189, 135, 22, 111, 151, 142, 228, 137, 28, 32, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.36", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.66", "14 0.08", "15 -0.04", "16 0.37", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.65", "20 0.14", "21 -0.14", "22 0.41", "23 0.37", "24 0.47", "25 -0.15", "26 0.09", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.16", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "38 0.4", "39 0.15", "4 -0.57", "40 0.15", "43 0.15", "44 0.15", "5 -0.87", "50 0.15", "54 0.5", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.84", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.62", "8 0.43", "9 0.14" } }, { 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 { 12, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 7 acceptor", "3 2 3 13 anion", "6 10 11 12 14 17 18 rings", "6 26 28 29 32 33 34 rings", "6 7 22 25 27 30 31 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }