PC-Compounds ::= { { id { id cid 9908833 }, 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 }, element { s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 27, 27, 28 }, aid2 { 10, 26, 13, 17, 14, 19, 15, 18, 26, 11, 13, 15, 18, 26, 43, 10, 12, 29, 30, 18, 31, 14, 32, 33, 20, 21, 34, 35, 36, 37, 16, 17, 24, 25, 22, 23, 22, 38, 23, 39, 40, 41, 27, 42, 28, 44, 28, 45, 46 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 1, top 9, bottom 18, below 31, 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 }, conformers { { x { { 39454, 10, -4 }, { -41134, 10, -4 }, { -13245, 10, -4 }, { -38538, 10, -4 }, { 65213, 10, -4 }, { 58352, 10, -4 }, { -35649, 10, -4 }, { 63721, 10, -4 }, { 41057, 10, -4 }, { 43948, 10, -4 }, { -33312, 10, -4 }, { 26704, 10, -4 }, { -32694, 10, -4 }, { -18507, 10, -4 }, { -37906, 10, -4 }, { -39889, 10, -4 }, { -41568, 10, -4 }, { 58695, 10, -4 }, { -56, 10, -4 }, { 22314, 10, -4 }, { 17671, 10, -4 }, { 8888, 10, -4 }, { 4246, 10, -4 }, { -40676, 10, -4 }, { -44303, 10, -4 }, { 55454, 10, -4 }, { -43196, 10, -4 }, { -45043, 10, -4 }, { 47094, 10, -4 }, { 44304, 10, -4 }, { 38589, 10, -4 }, { -38452, 10, -4 }, { -37774, 10, -4 }, { -22183, 10, -4 }, { -34305, 10, -4 }, { -13541, 10, -4 }, { -17164, 10, -4 }, { 29261, 10, -4 }, { 20933, 10, -4 }, { 5945, 10, -4 }, { -276, 10, -3 }, { -39426, 10, -4 }, { 73485, 10, -4 }, { -45792, 10, -4 }, { -43811, 10, -4 }, { -47089, 10, -4 } }, y { { -17674, 10, -4 }, { -6244, 10, -4 }, { 24963, 10, -4 }, { 10613, 10, -4 }, { 7316, 10, -4 }, { -35947, 10, -4 }, { 12503, 10, -4 }, { -14743, 10, -4 }, { 9654, 10, -4 }, { -1345, 10, -4 }, { 26849, 10, -4 }, { 13697, 10, -4 }, { 5172, 10, -4 }, { 30086, 10, -4 }, { 5616, 10, -4 }, { -8932, 10, -4 }, { -14109, 10, -4 }, { -2135, 10, -4 }, { 21244, 10, -4 }, { 2397, 10, -3 }, { 721, 10, -3 }, { 27757, 10, -4 }, { 10996, 10, -4 }, { -17371, 10, -4 }, { -27667, 10, -4 }, { -24394, 10, -4 }, { -30976, 10, -4 }, { -36107, 10, -4 }, { 18543, 10, -4 }, { 6796, 10, -4 }, { 214, 10, -4 }, { 31166, 10, -4 }, { 31156, 10, -4 }, { 2029, 10, -4 }, { 11691, 10, -4 }, { 25748, 10, -4 }, { 40963, 10, -4 }, { 2913, 10, -3 }, { -718, 10, -4 }, { 35992, 10, -4 }, { 5933, 10, -4 }, { -13557, 10, -4 }, { -16804, 10, -4 }, { -31734, 10, -4 }, { -37576, 10, -4 }, { -46686, 10, -4 } }, z { { 2519, 10, -4 }, { -20595, 10, -4 }, { 6319, 10, -4 }, { 16349, 10, -4 }, { -11674, 10, -4 }, { 2955, 10, -4 }, { -67, 10, -2 }, { -4894, 10, -4 }, { 6066, 10, -4 }, { -4118, 10, -4 }, { -6704, 10, -4 }, { 613, 10, -3 }, { -18903, 10, -4 }, { -5854, 10, -4 }, { 5167, 10, -4 }, { 3446, 10, -4 }, { -9409, 10, -4 }, { -7361, 10, -4 }, { 6266, 10, -4 }, { -2221, 10, -4 }, { 14549, 10, -4 }, { -2152, 10, -4 }, { 14616, 10, -4 }, { 14558, 10, -4 }, { -11196, 10, -4 }, { 226, 10, -4 }, { 12729, 10, -4 }, { -116, 10, -4 }, { 3756, 10, -4 }, { 16168, 10, -4 }, { -1355, 10, -3 }, { 1961, 10, -4 }, { -1573, 10, -3 }, { -1877, 10, -3 }, { -27547, 10, -4 }, { -14628, 10, -4 }, { -6003, 10, -4 }, { -8797, 10, -4 }, { 21222, 10, -4 }, { -8584, 10, -4 }, { 21197, 10, -4 }, { 24653, 10, -4 }, { -6743, 10, -4 }, { -21161, 10, -4 }, { 21335, 10, -4 }, { -1484, 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 "0097326100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 76881, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45707, 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 { "10391435 84 18339912750218352296", "10928967 22 18058730350178613895", "11135609 99 18195244417995797742", "11186622 123 18261384525518594050", "11315621 136 18262800791121430588", "117089 54 18120946254576620587", "11796584 16 18129948871338100908", "12422481 6 16988571169264756374", "12633257 1 15482395369098814521", "13103583 49 15984829284584741821", "13383661 66 17899425469464288419", "1361 4 18411984637960727950", "1361 87 17897161536594753531", "13690498 29 18113620071214049581", "14114211 68 16443604850088189315", "14150023 24 17693661416286709217", "14251764 30 18338800125301372199", "14950920 106 16127815308837021539", "14951699 99 10735868513480342634", "1768 210 8718558164427315059", "17909252 39 18265617757002140960", "20775530 9 18339355387748637219", "21599406 157 17967255286990657622", "22393880 68 17968083240141167817", "23379529 103 18336546135196492123", "23559900 14 18409720785941373709", "2838139 119 11819284381920748212", "3089732 80 18411981381837239394", "3737641 26 18194965364546704905", "437795 150 18268728129848669326", "437795 163 18408605834871526146", "439807 62 18408605859470029743", "44062 13 18410009914533591825", "4435113 14 18058467451452903790", "46194498 28 17606400105707054580", "463206 1 18266458698734602200", "484985 159 18131914862916479401", "5365585 94 18334294309829495371", "56633871 153 18055072331614048263", "6431902 208 18411699902586634534", "7970288 3 18052536861836699663" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54077, 10, -2 }, { 1594, 10, -2 }, { 451, 10, -2 }, { 15, 10, -1 }, { 1743, 10, -2 }, { 173, 10, -2 }, { 9, 10, -2 }, { 1429, 10, -2 }, { 332, 10, -2 }, { -186, 10, -2 }, { -9, 10, -2 }, { -155, 10, -2 }, { 4, 10, -2 }, { 59, 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 { 1164541, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2976, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 96, 107, 30, 658, 433, 491, 200, 146, 281, 598, 636, 294, 134, 323, 103, 58, 413, 516, 7, 670, 296, 517, 31, 424, 125, 66, 498, 101, 303, 185, 85, 236, 471, 22, 422, 265, 293, 290, 129, 283, 159, 532, 148, 277, 583, 230, 147, 743, 386, 56, 672, 35, 202, 16, 284, 18, 731, 372, 80, 500, 26, 3, 11, 644, 687, 482, 151, 32, 343, 122, 476, 24, 121, 327, 447, 132, 297, 437, 33, 100, 108, 4, 20, 169, 145, 393, 274, 279, 425, 98, 314, 391, 691, 144, 65, 707, 183, 243, 19, 43, 97, 453, 138, 168, 487, 64, 70, 328, 362, 779, 95, 499, 398, 10, 462, 763, 42, 126, 215, 240, 409, 235, 578, 57, 40, 674, 357, 79, 142, 288, 166, 512, 692, 677, 325, 25, 104, 753, 124, 749, 178, 452, 71, 60, 767, 37, 508, 52, 732, 152, 216, 519, 115, 184, 486, 755, 563, 268, 38, 223, 6, 63, 513, 777, 534, 248, 102, 402, 689, 29, 276, 87, 561, 308, 247, 39, 417, 17, 181, 442, 537, 457, 387, 61, 470, 106, 175, 545, 675, 307, 12, 602, 82, 120, 76, 160, 759, 232, 269, 156, 49, 316, 505, 112, 50, 189, 193, 233, 218, 157, 203, 515, 131, 643, 205, 190, 118, 36, 404, 136, 47, 182, 167, 212, 41, 501, 51, 127, 188, 657, 5, 271, 154, 28, 764, 489, 109, 1, 336, 55, 275, 77, 300, 522, 45, 92, 261, 449, 13, 23, 718 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.37", "10 0.29", "11 0.3", "12 -0.14", "13 0.58", "14 0.28", "15 0.54", "16 0.09", "17 0.08", "18 0.57", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.77", "27 -0.15", "28 -0.15", "3 -0.36", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.57", "7 -0.66", "8 -0.49", "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 { 72, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 8 10 18 26 rings", "6 12 19 20 21 22 23 rings", "6 16 17 24 25 27 28 rings", "6 2 7 13 15 16 17 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 3 } } }