PC-Compounds ::= { { id { id cid 2928562 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 10, 21, 16, 26, 14, 20, 28, 8, 11, 14, 7, 9, 10, 29, 8, 30, 31, 32, 33, 12, 13, 15, 16, 34, 35, 18, 36, 19, 37, 20, 17, 38, 23, 21, 39, 22, 40, 22, 41, 24, 42, 43, 25, 44, 27, 45, 26, 46, 47, 28, 48, 49 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 10, below 29, 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 }, conformers { { x { { -20708, 10, -4 }, { 2364, 10, -3 }, { 407, 10, -2 }, { 14309, 10, -4 }, { 22338, 10, -4 }, { -15817, 10, -4 }, { -1022, 10, -4 }, { 8694, 10, -4 }, { -25494, 10, -4 }, { -20543, 10, -4 }, { 30174, 10, -4 }, { -36744, 10, -4 }, { -22631, 10, -4 }, { 2887, 10, -3 }, { -2452, 10, -3 }, { 29038, 10, -4 }, { -2762, 10, -3 }, { -45585, 10, -4 }, { -31473, 10, -4 }, { 20852, 10, -4 }, { -25136, 10, -4 }, { -4295, 10, -3 }, { 3244, 10, -3 }, { 18856, 10, -4 }, { 28868, 10, -4 }, { 23557, 10, -4 }, { 1019, 10, -3 }, { 7717, 10, -4 }, { -15945, 10, -4 }, { 45, 10, -4 }, { 1986, 10, -4 }, { 594, 10, -3 }, { 7895, 10, -4 }, { 2679, 10, -3 }, { 40718, 10, -4 }, { -38874, 10, -4 }, { -13965, 10, -4 }, { -25224, 10, -4 }, { -31209, 10, -4 }, { -54523, 10, -4 }, { -29453, 10, -4 }, { -2596, 10, -3 }, { -4984, 10, -3 }, { 36931, 10, -4 }, { 22959, 10, -4 }, { 30018, 10, -4 }, { 19487, 10, -4 }, { 6224, 10, -4 }, { 1793, 10, -4 } }, y { { 17913, 10, -4 }, { -3125, 10, -3 }, { 9829, 10, -4 }, { 19008, 10, -4 }, { 2615, 10, -4 }, { -3417, 10, -4 }, { -4117, 10, -4 }, { 38, 10, -2 }, { -11575, 10, -4 }, { 11031, 10, -4 }, { -8248, 10, -4 }, { -16846, 10, -4 }, { -13368, 10, -4 }, { 1116, 10, -3 }, { 17941, 10, -4 }, { -20544, 10, -4 }, { 30786, 10, -4 }, { -24295, 10, -4 }, { -20816, 10, -4 }, { 21906, 10, -4 }, { 30259, 10, -4 }, { -26279, 10, -4 }, { -23076, 10, -4 }, { 3458, 10, -3 }, { -36592, 10, -4 }, { -41117, 10, -4 }, { 40292, 10, -4 }, { 3042, 10, -3 }, { -7889, 10, -4 }, { -248, 10, -4 }, { -14648, 10, -4 }, { 14378, 10, -4 }, { 486, 10, -4 }, { -10065, 10, -4 }, { -5311, 10, -4 }, { -15336, 10, -4 }, { -9146, 10, -4 }, { 14553, 10, -4 }, { 39359, 10, -4 }, { -28543, 10, -4 }, { -22325, 10, -4 }, { 37425, 10, -4 }, { -32066, 10, -4 }, { -16273, 10, -4 }, { 39325, 10, -4 }, { -42319, 10, -4 }, { -50585, 10, -4 }, { 50341, 10, -4 }, { 2994, 10, -3 } }, z { { -927, 10, -4 }, { 12445, 10, -4 }, { -3715, 10, -4 }, { -17678, 10, -4 }, { 8802, 10, -4 }, { 8994, 10, -4 }, { 4362, 10, -4 }, { 13151, 10, -4 }, { 446, 10, -4 }, { 10497, 10, -4 }, { 14815, 10, -4 }, { 6392, 10, -4 }, { -12908, 10, -4 }, { -52, 10, -3 }, { 21221, 10, -4 }, { 6327, 10, -4 }, { 16152, 10, -4 }, { -1414, 10, -4 }, { -20713, 10, -4 }, { -6335, 10, -4 }, { 2634, 10, -4 }, { -14965, 10, -4 }, { -655, 10, -3 }, { -2123, 10, -4 }, { -8751, 10, -4 }, { 3101, 10, -4 }, { -11744, 10, -4 }, { -20996, 10, -4 }, { 19053, 10, -4 }, { -5825, 10, -4 }, { 3985, 10, -4 }, { 13172, 10, -4 }, { 2357, 10, -3 }, { 25071, 10, -4 }, { 15367, 10, -4 }, { 1693, 10, -3 }, { -17837, 10, -4 }, { 31453, 10, -4 }, { 21661, 10, -4 }, { 3059, 10, -4 }, { -31278, 10, -4 }, { -5408, 10, -4 }, { -21046, 10, -4 }, { -13636, 10, -4 }, { 6673, 10, -4 }, { -1784, 10, -3 }, { 6339, 10, -4 }, { -11905, 10, -4 }, { -30016, 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 "002CAFB200000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 524226, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10090160 65 18121211253799378979", "11014199 57 18410293566784681426", "11421498 54 18198907109278987571", "12156800 1 16317289371300087900", "12422481 6 17984726449778903467", "12553582 1 18057031617994506547", "133893 2 17603876640669597956", "13911987 19 17686628243755282725", "14068700 675 18198611323645306996", "14114206 34 17241899670417151666", "14251757 17 17170085231931831559", "17138139 8 16832887228663291079", "17818456 19 18059017160116349811", "18603816 31 15979165434430318694", "19319366 153 17907568478143704727", "20775438 99 17687130488751570197", "20775530 9 18339917126041531610", "23598288 3 18060420192729885703", "238 59 18117001194044306066", "3060560 45 18117834628495856382", "340366 18 18124042230158573761", "352729 6 17903368344057351186", "463206 1 17982158217490633607", "5283178 26 17622168966359641196", "7097593 13 18338530646184150169", "7164475 11 18413383237777156915" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54777, 10, -2 }, { 757, 10, -2 }, { 598, 10, -2 }, { 187, 10, -2 }, { 33, 10, -1 }, { 36, 10, -2 }, { 3, 10, -1 }, { -556, 10, -2 }, { 56, 10, -2 }, { -212, 10, -2 }, { 139, 10, -2 }, { 69, 10, -2 }, { 62, 10, -2 }, { -306, 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 { 1198487, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 299, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 67, 434, 371, 452, 602, 165, 96, 388, 636, 166, 601, 116, 15, 640, 206, 648, 63, 70, 114, 539, 90, 556, 59, 418, 16, 497, 92, 538, 193, 75, 355, 495, 409, 465, 403, 93, 308, 30, 572, 167, 328, 118, 431, 32, 441, 541, 31, 40, 138, 246, 94, 585, 54, 34, 522, 390, 560, 60, 2, 550, 271, 111, 454, 35, 173, 160, 25, 296, 106, 369, 6, 341, 51, 105, 95, 536, 625, 8, 442, 358, 110, 45, 221, 673, 656, 109, 456, 134, 112, 515, 155, 131, 471, 367, 157, 153, 49, 571, 201, 338, 463, 312, 169, 529, 218, 1, 276, 200, 326, 20, 464, 274, 150, 281, 373, 649, 141, 24, 222, 66, 156, 336, 42, 188, 130, 303, 569, 79, 306, 451, 46, 179, 189, 21, 644, 29, 88, 180, 152, 253, 19, 10, 194, 619, 4, 163, 494, 89, 351, 127, 283, 99, 646, 12, 490, 232, 492, 158, 14, 17, 5, 52, 108, 633, 97, 399, 37, 9, 203, 298, 136, 329, 225, 53, 290, 300 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.28", "10 -0.04", "11 0.48", "12 -0.15", "13 -0.15", "14 0.71", "15 -0.15", "16 -0.04", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 0.05", "21 -0.01", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.01", "27 -0.15", "28 -0.01", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.28", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "6 0.32", "8 0.3", "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 { 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 3 acceptor", "1 4 acceptor", "5 1 10 15 17 21 rings", "5 2 16 23 25 26 rings", "5 4 20 24 27 28 rings", "6 9 12 13 18 19 22 rings" } } }, count { heavy-atom 28, 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 } } }