PC-Compounds ::= { { id { id cid 24820091 }, 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 }, element { o, n, n, 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, 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, 2, 2, 2, 3, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 15, 4, 12, 14, 7, 15, 36, 13, 6, 16, 22, 26, 8, 10, 29, 9, 30, 31, 11, 32, 33, 12, 13, 12, 34, 35, 37, 17, 18, 16, 38, 39, 19, 40, 21, 41, 20, 23, 21, 25, 42, 24, 27, 43, 44, 45, 26, 46, 47, 48, 49, 28, 50, 51, 52, 53, 54, 55 }, order { double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, 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, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 35596, 10, -4 }, { -27358, 10, -4 }, { 16122, 10, -4 }, { -24271, 10, -4 }, { 51216, 10, -4 }, { 6095, 10, -3 }, { 7022, 10, -4 }, { 6071, 10, -4 }, { -2716, 10, -4 }, { -6332, 10, -4 }, { -17164, 10, -4 }, { -16955, 10, -4 }, { -11447, 10, -4 }, { -40233, 10, -4 }, { 29778, 10, -4 }, { 36834, 10, -4 }, { -47762, 10, -4 }, { -45585, 10, -4 }, { -60642, 10, -4 }, { -65994, 10, -4 }, { -58465, 10, -4 }, { 55822, 10, -4 }, { -68516, 10, -4 }, { 69522, 10, -4 }, { -79759, 10, -4 }, { 7211, 10, -3 }, { 46917, 10, -4 }, { 85237, 10, -4 }, { 10827, 10, -4 }, { 1691, 10, -4 }, { 16073, 10, -4 }, { 1832, 10, -4 }, { -2868, 10, -4 }, { -22029, 10, -4 }, { -22085, 10, -4 }, { 12369, 10, -4 }, { -64, 10, -2 }, { 36891, 10, -4 }, { 32075, 10, -4 }, { -4367, 10, -3 }, { -40833, 10, -4 }, { -62579, 10, -4 }, { -62919, 10, -4 }, { -77738, 10, -4 }, { -70994, 10, -4 }, { 76596, 10, -4 }, { -80527, 10, -4 }, { -87183, 10, -4 }, { -82401, 10, -4 }, { 52708, 10, -4 }, { 4028, 10, -3 }, { 40784, 10, -4 }, { 93404, 10, -4 }, { 86606, 10, -4 }, { 86149, 10, -4 } }, y { { -136, 10, -4 }, { 4612, 10, -4 }, { 1786, 10, -4 }, { 16754, 10, -4 }, { 4522, 10, -4 }, { 13151, 10, -4 }, { -3533, 10, -4 }, { -18958, 10, -4 }, { -23631, 10, -4 }, { 2634, 10, -4 }, { -18324, 10, -4 }, { -4149, 10, -4 }, { 15481, 10, -4 }, { 2085, 10, -4 }, { 3048, 10, -4 }, { 8838, 10, -4 }, { 12401, 10, -4 }, { -10767, 10, -4 }, { 9867, 10, -4 }, { -2983, 10, -4 }, { -133, 10, -2 }, { -7592, 10, -4 }, { 21067, 10, -4 }, { -6836, 10, -4 }, { -5939, 10, -4 }, { 6156, 10, -4 }, { -18562, 10, -4 }, { 1231, 10, -3 }, { -922, 10, -4 }, { -22894, 10, -4 }, { -23358, 10, -4 }, { -20182, 10, -4 }, { -34584, 10, -4 }, { -19749, 10, -4 }, { -2448, 10, -3 }, { 4368, 10, -4 }, { 23976, 10, -4 }, { 19766, 10, -4 }, { 5832, 10, -4 }, { 22444, 10, -4 }, { -18982, 10, -4 }, { -23313, 10, -4 }, { 30485, 10, -4 }, { 22742, 10, -4 }, { 189, 10, -2 }, { -14577, 10, -4 }, { -3812, 10, -4 }, { -6, 10, -4 }, { -16481, 10, -4 }, { -27361, 10, -4 }, { -21598, 10, -4 }, { -15574, 10, -4 }, { 5379, 10, -4 }, { 21238, 10, -4 }, { 15232, 10, -4 } }, z { { -16795, 10, -4 }, { -6152, 10, -4 }, { -428, 10, -3 }, { -11103, 10, -4 }, { 6812, 10, -4 }, { 3432, 10, -4 }, { -14157, 10, -4 }, { -13125, 10, -4 }, { -1293, 10, -4 }, { -12057, 10, -4 }, { -2215, 10, -4 }, { -653, 10, -3 }, { -14707, 10, -4 }, { -144, 10, -3 }, { -6457, 10, -4 }, { 5657, 10, -4 }, { 4168, 10, -4 }, { -2333, 10, -4 }, { 8883, 10, -4 }, { 799, 10, -3 }, { 2382, 10, -4 }, { 11063, 10, -4 }, { 14851, 10, -4 }, { 10419, 10, -4 }, { 12972, 10, -4 }, { 5656, 10, -4 }, { 15274, 10, -4 }, { 3083, 10, -4 }, { -24105, 10, -4 }, { -22395, 10, -4 }, { -12204, 10, -4 }, { 8084, 10, -4 }, { -881, 10, -4 }, { 7483, 10, -4 }, { -9815, 10, -4 }, { 481, 10, -3 }, { -1908, 10, -3 }, { 498, 10, -3 }, { 15043, 10, -4 }, { 5028, 10, -4 }, { -7473, 10, -4 }, { 1407, 10, -4 }, { 1475, 10, -3 }, { 9193, 10, -4 }, { 25293, 10, -4 }, { 13027, 10, -4 }, { 23683, 10, -4 }, { 7537, 10, -4 }, { 11581, 10, -4 }, { 18268, 10, -4 }, { 7118, 10, -4 }, { 23834, 10, -4 }, { 5352, 10, -4 }, { 9271, 10, -4 }, { -7429, 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 "017AB97B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 610711, 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 { 40681, 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 { "10 15 18272653454529971273", "10299344 5 18334574659809409656", "106641 1 18261113001637839593", "10670039 82 11815904440270009915", "10883706 142 16559032688198189047", "11135609 99 16009041630023855819", "12596602 18 18261386716083465400", "13533116 47 17022907856532865172", "13540713 4 18046908182598568711", "13540713 5 17901113232633938159", "13668630 136 14273735136223562664", "13673619 4 14273454794754416535", "13685833 64 14779267509910206052", "13690498 29 8934995950602799707", "13726171 33 15696616368287479547", "13782708 43 14201114613269271193", "13914758 101 13038916525518239254", "14028597 1 18271526399023855770", "14251764 18 18408040732057632790", "14341114 176 18261386742238364660", "14674994 50 15357996584693150753", "14849402 71 18339080518242379584", "15461852 350 17561355202425669053", "16992727 255 10015323333467588971", "1813 80 15864347996660143910", "18335252 114 13470689226881227176", "18603816 31 15140964015136136537", "20105231 36 18260268509191627938", "2026 5 13984662560151602769", "21130935 74 18341898450485293847", "21150785 3 12175616279172078837", "21637258 2 14851603288774122197", "21756936 100 17704347775964789911", "22224240 67 18342457058489821575", "23198884 109 11312057656003854161", "23559900 14 8934701293665050143", "23576562 1 12390928143908070713", "24771293 8 18343305864434470581", "2838139 119 16773789303620114161", "3383291 50 16226053296876575353", "3663271 9 18409165493581708730", "392239 28 18273223014839124577", "4093350 32 16630532787149819862", "4098825 35 11383568766576275144", "437815 12 12829207776000105055", "5104073 3 18267315240274028139", "5385378 56 17988926631151854454", "57724786 102 17273676845403995120", "58902169 19 11023819578954845016", "59682541 35 18114184167691143345", "9689198 14 17704072906384127226", "9953998 17 18413109476930968545", "9962374 69 16588309457235805582" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54545, 10, -2 }, { 2364, 10, -2 }, { 198, 10, -2 }, { 147, 10, -2 }, { 1285, 10, -2 }, { 37, 10, -2 }, { 12, 10, -2 }, { -645, 10, -2 }, { -141, 10, -1 }, { -9, 10, -1 }, { -14, 10, -2 }, { 1, 10, -2 }, { -2, 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 { 1177787, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3016, 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, 132, 184, 334, 102, 329, 130, 81, 104, 300, 82, 164, 98, 240, 76, 233, 106, 297, 167, 53, 113, 333, 27, 67, 169, 289, 111, 339, 216, 75, 246, 332, 235, 57, 185, 85, 280, 308, 154, 284, 115, 275, 139, 63, 64, 38, 105, 109, 69, 290, 324, 141, 304, 274, 107, 171, 147, 236, 314, 195, 248, 73, 71, 19, 268, 237, 321, 310, 217, 36, 258, 163, 316, 127, 155, 50, 224, 99, 196, 91, 95, 125, 219, 263, 4, 22, 174, 337, 92, 121, 88, 298, 44, 93, 222, 301, 231, 180, 51, 128, 61, 24, 145, 131, 101, 318, 214, 151, 336, 56, 165, 42, 78, 346, 261, 260, 293, 77, 201, 23, 108, 117, 123, 28, 282, 2, 288, 311, 239, 55, 166, 225, 213, 153, 197, 18, 299, 294, 170, 84, 342, 41, 228, 80, 210, 221, 175, 315, 16, 68, 182, 60, 326, 264, 133, 136, 183, 242, 25, 37, 114, 40, 283, 135, 32, 211, 327, 234, 26, 271, 291, 66, 97, 270, 100, 96, 179, 160, 31, 193, 149, 176, 256, 168, 34, 89, 7, 45, 307, 144, 9, 247, 322, 203, 232, 215, 279, 295, 138, 189, 87, 194, 253, 286, 287, 341, 54, 340, 254, 146, 255, 6, 156, 262, 207, 200, 65, 13, 238, 320, 278, 129, 178, 3, 251, 94, 46, 323, 273, 205, 199, 21, 296, 241, 74, 209, 126, 20, 204, 47, 218, 118, 330, 43, 15, 302, 110, 198, 266, 212, 267, 12, 244, 29, 17, 119, 226, 272, 306, 343, 83, 5, 30, 79, 116, 276, 220, 313, 206, 192, 8, 35, 150, 277, 317, 162, 230, 227, 90, 345, 325, 134, 11, 152, 281, 10, 252, 265, 103, 186, 58, 59, 14, 124, 328, 223, 120, 269, 312, 249, 285, 188, 48, 243, 161, 122, 257, 303, 52, 250, 173, 137, 49, 331, 229, 309, 191, 335, 319, 177, 157, 158, 39, 142, 33, 143, 208, 112, 305, 140, 72, 159, 148, 70, 62, 86, 187, 245, 344, 259, 172, 338, 202, 292, 181, 190 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 -0.18", "11 0.18", "12 -0.33", "13 0.14", "14 -0.02", "15 0.57", "16 0.32", "17 -0.15", "18 -0.15", "19 -0.14", "2 0.59", "20 -0.14", "21 -0.15", "22 -0.33", "23 0.14", "24 -0.15", "25 0.14", "26 0.11", "27 0.18", "28 0.18", "3 -0.73", "36 0.37", "37 0.15", "4 -0.71", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "5 0.31", "6 -0.71", "7 0.48" } }, { 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 { 58, 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 3 donor", "1 4 acceptor", "1 6 acceptor", "5 2 4 10 12 13 rings", "5 5 6 22 24 26 rings", "6 14 17 18 19 20 21 rings", "6 7 8 9 10 11 12 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 2 } } }