PC-Compounds ::= { { id { id cid 53120607 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 10, 12, 16, 23, 6, 12, 13, 10, 17, 38, 7, 9, 10, 8, 30, 31, 11, 14, 32, 33, 34, 12, 15, 16, 35, 36, 18, 37, 19, 39, 20, 21, 40, 41, 19, 42, 43, 22, 44, 24, 25, 23, 45, 46, 26, 47, 27, 48, 28, 49, 28, 50, 29, 51, 52, 53 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 9, below 10, 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 }, conformers { { x { { -904, 10, -4 }, { 22943, 10, -4 }, { 527, 10, -2 }, { 19675, 10, -4 }, { -9165, 10, -4 }, { 11002, 10, -4 }, { 5384, 10, -4 }, { -311, 10, -4 }, { 17935, 10, -4 }, { -176, 10, -4 }, { 5211, 10, -4 }, { 16686, 10, -4 }, { 30906, 10, -4 }, { -10851, 10, -4 }, { 101, 10, -4 }, { 43701, 10, -4 }, { -20872, 10, -4 }, { -15954, 10, -4 }, { -10497, 10, -4 }, { 48532, 10, -4 }, { -32832, 10, -4 }, { 61321, 10, -4 }, { 63393, 10, -4 }, { -3959, 10, -3 }, { -37203, 10, -4 }, { -50719, 10, -4 }, { -48332, 10, -4 }, { -5509, 10, -3 }, { -66995, 10, -4 }, { -217, 10, -3 }, { 13484, 10, -4 }, { 27344, 10, -4 }, { 20139, 10, -4 }, { 11879, 10, -4 }, { 3242, 10, -3 }, { 2857, 10, -3 }, { -15163, 10, -4 }, { -7922, 10, -4 }, { 4219, 10, -4 }, { -18624, 10, -4 }, { -22904, 10, -4 }, { -24165, 10, -4 }, { -14462, 10, -4 }, { 43532, 10, -4 }, { 68172, 10, -4 }, { 71512, 10, -4 }, { -3627, 10, -3 }, { -3202, 10, -3 }, { -55888, 10, -4 }, { -51628, 10, -4 }, { -74127, 10, -4 }, { -72322, 10, -4 }, { -63888, 10, -4 } }, y { { 12013, 10, -4 }, { -18466, 10, -4 }, { 15695, 10, -4 }, { 591, 10, -4 }, { 20894, 10, -4 }, { 7801, 10, -4 }, { -1802, 10, -4 }, { -1419, 10, -3 }, { 19477, 10, -4 }, { 1375, 10, -3 }, { -1927, 10, -3 }, { -12416, 10, -4 }, { 7639, 10, -4 }, { -21055, 10, -4 }, { -31026, 10, -4 }, { 552, 10, -3 }, { 27383, 10, -4 }, { -32731, 10, -4 }, { -37696, 10, -4 }, { -4891, 10, -4 }, { 18307, 10, -4 }, { -856, 10, -4 }, { 11736, 10, -4 }, { 1566, 10, -3 }, { 12546, 10, -4 }, { 7252, 10, -4 }, { 414, 10, -3 }, { 1491, 10, -4 }, { -7494, 10, -4 }, { 2972, 10, -4 }, { -5034, 10, -4 }, { 16245, 10, -4 }, { 27869, 10, -4 }, { 23546, 10, -4 }, { 3731, 10, -4 }, { 18257, 10, -4 }, { -17333, 10, -4 }, { 21608, 10, -4 }, { -35137, 10, -4 }, { 30905, 10, -4 }, { 36257, 10, -4 }, { -37962, 10, -4 }, { -46798, 10, -4 }, { -14248, 10, -4 }, { -6425, 10, -4 }, { 18831, 10, -4 }, { 20088, 10, -4 }, { 14506, 10, -4 }, { 5249, 10, -4 }, { -307, 10, -4 }, { -4613, 10, -4 }, { -6985, 10, -4 }, { -17845, 10, -4 } }, z { { 1542, 10, -3 }, { 17683, 10, -4 }, { 3643, 10, -4 }, { 4618, 10, -4 }, { -4451, 10, -4 }, { -4966, 10, -4 }, { -15556, 10, -4 }, { -9272, 10, -4 }, { -12168, 10, -4 }, { 3283, 10, -4 }, { 2533, 10, -4 }, { 8995, 10, -4 }, { 10782, 10, -4 }, { -15446, 10, -4 }, { 8183, 10, -4 }, { 3219, 10, -4 }, { 999, 10, -4 }, { -9779, 10, -4 }, { 2033, 10, -4 }, { -4363, 10, -4 }, { 1015, 10, -4 }, { -8885, 10, -4 }, { -3748, 10, -4 }, { -10898, 10, -4 }, { 12942, 10, -4 }, { -10881, 10, -4 }, { 12958, 10, -4 }, { 1046, 10, -4 }, { 106, 10, -3 }, { -21898, 10, -4 }, { -22242, 10, -4 }, { -16749, 10, -4 }, { -5477, 10, -4 }, { -20349, 10, -4 }, { 20918, 10, -4 }, { 11969, 10, -4 }, { -24705, 10, -4 }, { -14487, 10, -4 }, { 17361, 10, -4 }, { 11135, 10, -4 }, { -5102, 10, -4 }, { -14593, 10, -4 }, { 6438, 10, -4 }, { -6418, 10, -4 }, { -15112, 10, -4 }, { -4393, 10, -4 }, { -20252, 10, -4 }, { 22291, 10, -4 }, { -20229, 10, -4 }, { 22311, 10, -4 }, { -6738, 10, -4 }, { 10617, 10, -4 }, { -676, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032A8E5F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 725988, 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 { 40622, 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 { "10119406 146 18200043850295637894", "1100329 8 18337952427606342597", "11007060 377 18271523186594461800", "11421498 54 17203052863650573313", "11488393 25 17842286864903494998", "11578080 2 16270500053997308842", "1454969 45 18410853261801245141", "14787075 74 18131347488287290001", "14790565 3 18337670811201185628", "14840074 17 18334016077305290189", "14866123 147 18409725179924993650", "14955137 171 17894356570799804420", "15131766 46 15432033394962109308", "15297060 5 16988566827786913175", "15475509 84 17391934925571588651", "15849732 13 17968099737521742580", "17980427 23 13407366114206166623", "18681886 176 18333730238605383632", "19591789 44 18194398888520033710", "20197701 30 18409448051106526916", "21033648 29 18341315718060343504", "21133410 90 17201648977014097155", "21344244 181 17917722270600028734", "23559900 14 17688857649461507825", "3009799 131 10159697984395025150", "3383291 50 17774161176824982446", "404807 14 15117082368998475662", "4258327 124 17970365891512276780", "469060 322 17168410675190193118", "474229 33 18411138021879505797", "5486654 2 18412544305878516529", "58260988 647 16772973397515226366", "59755656 520 18343582949416346239" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56924, 10, -2 }, { 1284, 10, -2 }, { 348, 10, -2 }, { 141, 10, -2 }, { 186, 10, -2 }, { 299, 10, -2 }, { -2, 10, -2 }, { -53, 10, -1 }, { 35, 10, -2 }, { -154, 10, -2 }, { 8, 10, -2 }, { -23, 10, -2 }, { 17, 10, -2 }, { -45, 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 { 1244424, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3078, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 132, 56, 16, 247, 93, 232, 211, 156, 253, 281, 195, 219, 177, 54, 142, 136, 284, 276, 204, 222, 42, 266, 277, 103, 229, 83, 198, 192, 294, 20, 172, 86, 263, 59, 264, 97, 164, 208, 24, 227, 224, 101, 39, 167, 183, 249, 133, 44, 130, 240, 223, 194, 94, 169, 143, 196, 218, 220, 273, 137, 118, 235, 117, 108, 154, 53, 62, 75, 146, 231, 209, 226, 174, 181, 46, 57, 114, 99, 214, 239, 5, 13, 275, 295, 270, 282, 26, 126, 155, 95, 127, 260, 188, 88, 30, 123, 184, 230, 81, 269, 109, 65, 147, 286, 67, 268, 23, 255, 41, 84, 160, 289, 36, 191, 278, 152, 245, 252, 111, 48, 288, 38, 145, 163, 102, 171, 256, 166, 236, 233, 78, 228, 144, 186, 120, 49, 197, 206, 159, 158, 90, 291, 179, 283, 70, 139, 140, 257, 10, 161, 89, 80, 52, 182, 205, 199, 87, 242, 259, 61, 134, 190, 58, 63, 150, 271, 244, 251, 187, 72, 11, 274, 9, 96, 69, 157, 119, 107, 200, 128, 176, 207, 148, 28, 51, 237, 35, 165, 131, 33, 254, 82, 248, 121, 68, 173, 27, 115, 168, 285, 19, 7, 292, 50, 234, 125, 149, 76, 267, 203, 246, 138, 25, 279, 216, 153, 74, 98, 225, 129, 77, 15, 170, 250, 151, 14, 85, 34, 60, 91, 55, 293, 280, 106, 178, 202, 162, 6, 29, 40, 105, 45, 71, 185, 47, 18, 32, 212, 287, 180, 92, 17, 215, 2, 210, 243, 265, 290, 112, 66, 22, 175, 12, 3, 141, 261, 43, 110, 262, 73, 79, 21, 189, 64, 213, 241, 221, 104, 193, 4, 8, 113, 135, 31, 201, 217, 238, 100, 122, 258, 124, 272, 116 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 0.57", "11 0.09", "12 0.54", "13 0.48", "14 -0.15", "15 -0.15", "16 -0.04", "17 0.44", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.01", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.14", "29 0.14", "3 -0.28", "37 0.15", "38 0.37", "39 0.15", "4 -0.66", "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 -0.73", "50 0.15", "6 0.36", "7 0.14", "8 -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 { 66, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "5 3 16 20 22 23 rings", "6 21 24 25 26 27 28 rings", "6 4 6 7 8 11 12 rings", "6 8 11 14 15 18 19 rings" } } }, count { heavy-atom 29, 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 2 } } }