PC-Compounds ::= { { id { id cid 24867472 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, n, 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, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 17, 18, 19, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 13, 15, 12, 34, 14, 35, 16, 13, 17, 18, 18, 19, 16, 21, 37, 17, 22, 20, 23, 41, 20, 22, 29, 49, 50, 13, 14, 30, 31, 15, 32, 16, 33, 19, 36, 20, 38, 39, 40, 42, 24, 43, 44, 25, 26, 27, 45, 28, 46, 29, 47, 29, 48 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 14, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 5, bottom 12, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 15, bottom 12, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 16, below 33, parity clockwise, 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 }, conformers { { x { { 39751, 10, -4 }, { 47062, 10, -4 }, { 38332, 10, -4 }, { 46878, 10, -4 }, { 17394, 10, -4 }, { -738, 10, -4 }, { 64428, 10, -4 }, { 6884, 10, -4 }, { -28709, 10, -4 }, { -17437, 10, -4 }, { -81932, 10, -4 }, { 38457, 10, -4 }, { 32024, 10, -4 }, { 46729, 10, -4 }, { 50769, 10, -4 }, { 53667, 10, -4 }, { 6695, 10, -4 }, { 12421, 10, -4 }, { -4448, 10, -4 }, { -16872, 10, -4 }, { 69126, 10, -4 }, { -5698, 10, -4 }, { -41753, 10, -4 }, { -52345, 10, -4 }, { -55751, 10, -4 }, { -58766, 10, -4 }, { -65576, 10, -4 }, { -68593, 10, -4 }, { -71998, 10, -4 }, { 31161, 10, -4 }, { 32261, 10, -4 }, { 55354, 10, -4 }, { 59387, 10, -4 }, { 41467, 10, -4 }, { 4385, 10, -3 }, { 18771, 10, -4 }, { 6951, 10, -3 }, { 70395, 10, -4 }, { 78793, 10, -4 }, { 62075, 10, -4 }, { -27711, 10, -4 }, { -6529, 10, -4 }, { -43502, 10, -4 }, { -42612, 10, -4 }, { -50815, 10, -4 }, { -56199, 10, -4 }, { -6814, 10, -3 }, { -7352, 10, -3 }, { -84406, 10, -4 }, { -86593, 10, -4 } }, y { { 1061, 10, -4 }, { 24011, 10, -4 }, { -10113, 10, -4 }, { -23834, 10, -4 }, { 7158, 10, -4 }, { -5757, 10, -4 }, { -21961, 10, -4 }, { 29048, 10, -4 }, { 6166, 10, -4 }, { 27232, 10, -4 }, { -28128, 10, -4 }, { 12647, 10, -4 }, { 10984, 10, -4 }, { 56, 10, -4 }, { -2884, 10, -4 }, { -17261, 10, -4 }, { 15648, 10, -4 }, { -5583, 10, -4 }, { 7446, 10, -4 }, { 13709, 10, -4 }, { -35608, 10, -4 }, { 33962, 10, -4 }, { 12092, 10, -4 }, { 1489, 10, -4 }, { -6257, 10, -4 }, { -604, 10, -4 }, { -16094, 10, -4 }, { -1044, 10, -3 }, { -18184, 10, -4 }, { 14148, 10, -4 }, { 20191, 10, -4 }, { 1373, 10, -4 }, { 3205, 10, -4 }, { 31842, 10, -4 }, { -17971, 10, -4 }, { -14332, 10, -4 }, { -15576, 10, -4 }, { -39324, 10, -4 }, { -35622, 10, -4 }, { -4195, 10, -3 }, { -3921, 10, -4 }, { 44768, 10, -4 }, { 17846, 10, -4 }, { 19175, 10, -4 }, { -4717, 10, -4 }, { 5342, 10, -4 }, { -22064, 10, -4 }, { -11977, 10, -4 }, { -33746, 10, -4 }, { -29649, 10, -4 } }, z { { -10713, 10, -4 }, { 9767, 10, -4 }, { 17161, 10, -4 }, { -13165, 10, -4 }, { -2981, 10, -4 }, { -1793, 10, -4 }, { 2012, 10, -4 }, { -3626, 10, -4 }, { -1389, 10, -4 }, { -2729, 10, -4 }, { 3341, 10, -4 }, { 10172, 10, -4 }, { -3649, 10, -4 }, { 11824, 10, -4 }, { -2523, 10, -4 }, { -5319, 10, -4 }, { -3009, 10, -4 }, { -2244, 10, -4 }, { -2262, 10, -4 }, { -2128, 10, -4 }, { 1297, 10, -4 }, { -3429, 10, -4 }, { -1218, 10, -4 }, { -15, 10, -4 }, { -11104, 10, -4 }, { 1219, 10, -3 }, { -9989, 10, -4 }, { 13305, 10, -4 }, { 2216, 10, -4 }, { 18197, 10, -4 }, { -9596, 10, -4 }, { 18433, 10, -4 }, { -5516, 10, -4 }, { 837, 10, -3 }, { 18692, 10, -4 }, { -211, 10, -3 }, { 8059, 10, -4 }, { 11493, 10, -4 }, { -3797, 10, -4 }, { -4127, 10, -4 }, { -941, 10, -4 }, { -3895, 10, -4 }, { -10399, 10, -4 }, { 7119, 10, -4 }, { -20664, 10, -4 }, { 20917, 10, -4 }, { -18704, 10, -4 }, { 22871, 10, -4 }, { -4696, 10, -4 }, { 12186, 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 "017B729000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 781993, 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 { 91968, 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 { "10280341 67 7996811257456428382", "11963148 33 18335977575874552555", "12120059 9 18264744658944057055", "12166972 35 18272375303942760017", "12422481 6 17632577124064657461", "12596602 18 17917715716822293721", "12623949 98 17988372485590661902", "13533116 47 18343584057887206040", "1361 4 18264773332167057951", "13668630 136 18113334224255809555", "13782708 43 18341895143338519494", "13862211 1 18409449189425789077", "14849402 71 17487335091496064033", "17492 89 18191299382421124490", "18222031 100 18408041818584502181", "18335252 98 18409730694630956888", "20028762 73 18413389843263512423", "20281389 69 10735883868003885983", "20715895 44 9727628410845464506", "21130935 74 18341897424388212107", "21267235 1 18410578357913494268", "21424621 283 9655571911744700429", "21682296 61 18409451380133345073", "22149856 69 18341623615938862833", "23522609 53 18049478960796551101", "23569943 247 18265053539965335091", "2748736 6 9655575189005252519", "2838139 119 8286213738344708709", "3383291 50 18260547861921849083", "3504750 166 18202562865973438957", "3663271 9 17775009011641798057", "3918712 181 9151176428671139855", "406291 66 18335700516092177539", "4340502 62 15554452898348106821", "44880568 143 17095235926247386765", "465052 167 18341896273220776228", "50009960 94 17753308908375663506", "5104073 3 17988925543786611537", "5718773 13 18337389349078150494", "58083652 198 16917052370448227025", "59682541 52 13623515858031322905", "636775 8 18268157462002384734", "6898599 12 10881700008778720385" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53846, 10, -2 }, { 2173, 10, -2 }, { 347, 10, -2 }, { 112, 10, -2 }, { 1976, 10, -2 }, { 5, 10, -2 }, { 22, 10, -2 }, { 2327, 10, -2 }, { 285, 10, -2 }, { -261, 10, -2 }, { -25, 10, -2 }, { 4, 10, -2 }, { 23, 10, -2 }, { 91, 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 { 1170804, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2895, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 155, 260, 101, 112, 271, 262, 175, 216, 74, 214, 114, 85, 122, 120, 115, 107, 217, 45, 239, 181, 173, 176, 126, 69, 288, 136, 79, 226, 150, 76, 215, 263, 49, 227, 64, 128, 275, 261, 68, 248, 198, 153, 274, 10, 291, 14, 109, 267, 231, 82, 245, 223, 199, 42, 146, 246, 277, 58, 171, 224, 297, 193, 240, 232, 22, 294, 154, 32, 57, 16, 43, 129, 73, 138, 44, 134, 167, 209, 12, 278, 249, 237, 78, 95, 177, 296, 196, 141, 299, 178, 3, 195, 269, 293, 23, 87, 180, 104, 53, 50, 111, 238, 156, 61, 168, 247, 221, 51, 21, 55, 48, 71, 70, 210, 219, 194, 255, 46, 94, 205, 54, 280, 190, 172, 233, 212, 298, 140, 28, 254, 252, 292, 19, 264, 165, 56, 200, 147, 257, 131, 65, 137, 149, 2, 124, 59, 103, 108, 204, 276, 77, 253, 160, 11, 6, 143, 258, 256, 242, 286, 197, 157, 91, 183, 170, 192, 47, 116, 20, 285, 9, 33, 290, 159, 270, 139, 27, 38, 185, 133, 287, 72, 279, 60, 17, 144, 145, 220, 117, 206, 203, 86, 92, 187, 161, 163, 106, 99, 29, 188, 52, 100, 118, 191, 127, 88, 62, 169, 7, 243, 93, 174, 39, 96, 251, 234, 211, 283, 34, 125, 15, 97, 265, 36, 152, 83, 182, 179, 222, 282, 281, 66, 228, 13, 18, 24, 250, 241, 295, 37, 230, 236, 166, 90, 30, 123, 184, 284, 35, 110, 148, 186, 162, 8, 89, 208, 75, 67, 102, 201, 213, 105, 266, 40, 207, 268, 121, 244, 229, 26, 41, 81, 113, 31, 273, 142, 158, 63, 259, 98, 80, 135, 130, 189, 151, 235, 202, 84, 164, 218, 132, 25, 272, 289, 225, 5, 119, 4 } } } } }, 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 -0.56", "10 -0.62", "11 -0.9", "12 0.28", "13 0.54", "14 0.28", "15 0.34", "16 0.57", "17 0.11", "18 0.04", "19 0.23", "2 -0.68", "20 0.41", "21 0.3", "22 0.47", "23 0.51", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.1", "3 -0.68", "34 0.4", "35 0.4", "36 0.15", "37 0.37", "4 -0.57", "41 0.4", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.4", "5 0.05", "50 0.4", "6 -0.57", "7 -0.73", "8 -0.57", "9 -0.87" } }, { 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 { 7, 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 { "18", "1 1 acceptor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 7 donor", "1 9 cation", "1 9 donor", "3 5 6 18 cation", "3 5 8 17 cation", "3 8 10 22 cation", "5 1 12 13 14 15 rings", "5 5 6 17 18 19 rings", "6 24 25 26 27 28 29 rings", "6 8 10 17 19 20 22 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }