PC-Compounds ::= { { id { id cid 69717863 }, 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 }, element { s, s, f, f, f, f, 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, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 32 }, aid2 { 16, 17, 15, 20, 31, 33, 33, 33, 11, 13, 26, 54, 26, 18, 20, 12, 26, 34, 24, 35, 36, 14, 22, 19, 25, 16, 18, 37, 38, 19, 23, 30, 39, 21, 27, 28, 23, 40, 41, 42, 43, 44, 45, 46, 47, 31, 48, 32, 49, 31, 32, 33, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 12, bottom 26, below 34, 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 }, conformers { { x { { 23172, 10, -4 }, { -4993, 10, -4 }, { -63554, 10, -4 }, { -47489, 10, -4 }, { -64378, 10, -4 }, { -60269, 10, -4 }, { 44231, 10, -4 }, { 4515, 10, -3 }, { 61705, 10, -4 }, { -22644, 10, -4 }, { 3886, 10, -3 }, { 3219, 10, -3 }, { 3933, 10, -3 }, { 33019, 10, -4 }, { -167, 10, -3 }, { 11165, 10, -4 }, { 29463, 10, -4 }, { -12148, 10, -4 }, { 28085, 10, -4 }, { -1996, 10, -3 }, { -28601, 10, -4 }, { 40709, 10, -4 }, { 35777, 10, -4 }, { 41802, 10, -4 }, { 31456, 10, -4 }, { 4993, 10, -3 }, { -42179, 10, -4 }, { -23369, 10, -4 }, { -45295, 10, -4 }, { -13062, 10, -4 }, { -50527, 10, -4 }, { -31718, 10, -4 }, { -54188, 10, -4 }, { 31239, 10, -4 }, { 2434, 10, -3 }, { 27324, 10, -4 }, { 8952, 10, -4 }, { 15549, 10, -4 }, { 23142, 10, -4 }, { 4571, 10, -3 }, { 37085, 10, -4 }, { 36341, 10, -4 }, { 46687, 10, -4 }, { 49546, 10, -4 }, { 41004, 10, -4 }, { 24071, 10, -4 }, { 28098, 10, -4 }, { -46496, 10, -4 }, { -12864, 10, -4 }, { -602, 10, -3 }, { -23123, 10, -4 }, { -10847, 10, -4 }, { -27438, 10, -4 }, { 52242, 10, -4 } }, y { { 41941, 10, -4 }, { 1728, 10, -3 }, { -519, 10, -4 }, { -38636, 10, -4 }, { -26875, 10, -4 }, { -283, 10, -2 }, { -13397, 10, -4 }, { -37236, 10, -4 }, { -25003, 10, -4 }, { 3065, 10, -3 }, { -23088, 10, -4 }, { -34207, 10, -4 }, { -628, 10, -4 }, { 5516, 10, -4 }, { 33749, 10, -4 }, { 40037, 10, -4 }, { 25345, 10, -4 }, { 3919, 10, -3 }, { 18502, 10, -4 }, { 18831, 10, -4 }, { 7296, 10, -4 }, { 6215, 10, -4 }, { 19202, 10, -4 }, { -418, 10, -2 }, { -1665, 10, -4 }, { -28214, 10, -4 }, { 8945, 10, -4 }, { -5496, 10, -4 }, { -14991, 10, -4 }, { 53121, 10, -4 }, { -2198, 10, -4 }, { -1664, 10, -3 }, { -26929, 10, -4 }, { -18649, 10, -4 }, { -29833, 10, -4 }, { -4137, 10, -3 }, { 50075, 10, -4 }, { 34552, 10, -4 }, { 23263, 10, -4 }, { 1625, 10, -4 }, { 24377, 10, -4 }, { -49361, 10, -4 }, { -35079, 10, -4 }, { -46945, 10, -4 }, { -5955, 10, -4 }, { -9683, 10, -4 }, { 5046, 10, -4 }, { 18812, 10, -4 }, { -7492, 10, -4 }, { 54822, 10, -4 }, { 55341, 10, -4 }, { 6022, 10, -3 }, { -26523, 10, -4 }, { -40767, 10, -4 } }, z { { -877, 10, -4 }, { 11367, 10, -4 }, { -3999, 10, -4 }, { 1719, 10, -4 }, { 8732, 10, -4 }, { -12515, 10, -4 }, { -6074, 10, -4 }, { 20689, 10, -4 }, { 1101, 10, -3 }, { -1973, 10, -4 }, { 2788, 10, -4 }, { -5328, 10, -4 }, { -5012, 10, -4 }, { -15828, 10, -4 }, { 7922, 10, -4 }, { 12602, 10, -4 }, { -2492, 10, -4 }, { 795, 10, -4 }, { -14568, 10, -4 }, { 3116, 10, -4 }, { 2252, 10, -4 }, { 7065, 10, -4 }, { 8324, 10, -4 }, { -14407, 10, -4 }, { -28826, 10, -4 }, { 11752, 10, -4 }, { -482, 10, -4 }, { 4135, 10, -4 }, { 553, 10, -4 }, { -4033, 10, -4 }, { -1332, 10, -4 }, { 3288, 10, -4 }, { -363, 10, -4 }, { 9346, 10, -4 }, { -11613, 10, -4 }, { 1394, 10, -4 }, { 16408, 10, -4 }, { 21002, 10, -4 }, { -23009, 10, -4 }, { 15548, 10, -4 }, { 17794, 10, -4 }, { -2014, 10, -3 }, { -21531, 10, -4 }, { -8637, 10, -4 }, { -32046, 10, -4 }, { -27844, 10, -4 }, { -36806, 10, -4 }, { -1968, 10, -4 }, { 6016, 10, -4 }, { -12235, 10, -4 }, { -7737, 10, -4 }, { 3997, 10, -4 }, { 4727, 10, -4 }, { 26473, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0427CF6700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 702508, 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 { 45736, 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 { "10622 236 18042964277323896178", "10928967 22 18122368816484813288", "11014199 57 18267308629939447074", "11285246 1 18116731624474535610", "12107183 9 18271824406232190889", "12147406 95 18266440144322980491", "12655387 17 18269007401749392077", "12977781 61 18194935523114725144", "13553639 21 18336836402046598739", "1361 2 17980201108230345377", "14114206 34 14057573271821850092", "14866123 147 18268996376241783273", "14910700 183 17838603810779090704", "15003188 105 18339087094026343652", "15320467 1 18123470750289845795", "15484559 13 17692827294713991076", "15968369 26 17756132746018202553", "17492 89 18409726240686762568", "17909252 39 18341615901997926386", "19315092 285 17988365974172763024", "20775530 9 18262816068293722256", "21133410 58 18122329432068018239", "21703447 108 18413669132418250512", "23569914 152 18051657068457151447", "23572383 38 17912071756038216420", "25222932 49 18271241750372229068", "3383291 50 17763182440882472065", "345986 75 17560814263662870153", "3886686 26 17618784656837880294", "404807 78 17319591467031418066", "437795 163 18408324381136861306", "4394409 98 17612014989768571373", "444735 79 18339625782374025178", "463206 1 18264497195512709512", "4756261 7 18265590222773610104", "50009960 94 18264185028684111146", "50080093 196 17262704985656860822", "5309563 4 18342463689487069700", "56633871 153 18268723731411527361", "6201320 77 17098378309321154569", "9831232 110 18047752891550767135", "9961470 85 17258483453943679178" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63514, 10, -2 }, { 146, 10, -1 }, { 743, 10, -2 }, { 152, 10, -2 }, { 1169, 10, -2 }, { 219, 10, -2 }, { 55, 10, -2 }, { -1986, 10, -2 }, { -32, 10, -2 }, { -14, 10, -1 }, { -65, 10, -2 }, { -23, 10, -1 }, { -56, 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 { 1335378, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3653, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 338, 45, 289, 233, 358, 104, 113, 144, 160, 107, 261, 157, 139, 127, 191, 294, 366, 226, 75, 240, 77, 349, 317, 380, 88, 207, 19, 271, 328, 321, 375, 308, 199, 3, 162, 374, 243, 326, 373, 305, 20, 52, 176, 315, 229, 206, 263, 103, 172, 34, 247, 291, 195, 93, 10, 348, 134, 238, 306, 325, 95, 129, 217, 17, 363, 156, 174, 248, 202, 376, 216, 39, 149, 276, 264, 124, 102, 275, 184, 312, 324, 311, 378, 354, 50, 241, 38, 115, 381, 76, 295, 31, 94, 322, 33, 259, 91, 65, 262, 167, 372, 152, 205, 60, 284, 303, 150, 332, 66, 73, 256, 193, 362, 158, 339, 32, 231, 246, 219, 384, 90, 298, 55, 237, 171, 316, 163, 277, 213, 357, 12, 119, 133, 165, 116, 68, 100, 255, 185, 270, 145, 232, 89, 296, 287, 51, 200, 111, 223, 71, 222, 15, 169, 359, 175, 279, 14, 310, 342, 268, 234, 98, 117, 249, 218, 57, 196, 161, 260, 35, 242, 64, 194, 319, 299, 252, 282, 379, 211, 236, 110, 269, 365, 58, 36, 121, 212, 128, 179, 230, 285, 265, 187, 288, 382, 283, 353, 330, 138, 56, 96, 329, 147, 346, 143, 146, 258, 344, 85, 245, 92, 9, 336, 18, 253, 72, 307, 188, 87, 118, 13, 210, 97, 302, 314, 40, 132, 221, 123, 168, 267, 367, 224, 250, 131, 355, 82, 109, 63, 86, 120, 112, 74, 350, 227, 79, 78, 203, 320, 383, 300, 125, 135, 4, 209, 364, 198, 54, 360, 273, 46, 7, 361, 154, 101, 266, 173, 356, 257, 37, 153, 141, 27, 331, 225, 148, 170, 44, 369, 108, 23, 239, 49, 352, 208, 59, 83, 201, 6, 106, 197, 16, 278, 292, 151, 142, 159, 297, 5, 105, 345, 340, 114, 280, 251, 61, 220, 341, 69, 8, 377, 204, 337, 47, 177, 24, 70, 28, 22, 370, 343, 274, 333, 286, 272, 30, 327, 182, 347, 189, 192, 62, 81, 186, 281, 244, 137, 21, 371, 301, 84, 166, 290, 235, 351, 126, 2, 215, 293, 11, 334, 136, 181, 164, 155, 214, 53, 26, 309, 335, 41, 183, 67, 304, 180, 368, 130, 313, 25, 228, 178, 122, 48, 190, 42, 140, 318, 29, 323, 254, 43, 99, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.33", "10 -0.57", "11 0.34", "13 0.08", "14 -0.14", "15 -0.14", "16 0.41", "17 0.1", "18 0.05", "19 -0.15", "2 -0.08", "20 0.33", "21 0.05", "22 -0.15", "23 -0.15", "25 0.14", "26 0.66", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.19", "30 0.18", "31 0.19", "32 -0.15", "33 1.16", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "48 0.15", "49 0.15", "5 -0.34", "53 0.15", "54 0.5", "6 -0.34", "7 -0.36", "8 -0.65", "9 -0.57" } }, { 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 { "9", "1 10 acceptor", "1 24 hydrophobe", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 26 anion", "5 2 10 15 18 20 rings", "6 13 14 17 19 22 23 rings", "6 21 27 28 29 31 32 rings" } } }, count { heavy-atom 33, 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 } } }