PC-Compounds ::= { { id { id cid 70630414 }, 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 }, element { i, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 14, 9, 10, 13, 16, 34, 16, 17, 9, 11, 13, 12, 17, 33, 12, 25, 11, 14, 15, 16, 26, 13, 27, 28, 29, 30, 31, 32, 18, 19, 35, 36, 20, 21, 22, 37, 23, 38, 24, 39, 24, 40, 41 }, order { single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 7, bottom 12, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 11, bottom 14, below 15, parity any, type tetrahedral }, tetrahedral { center 11, above 7, top 10, bottom 16, below 26, parity any, type tetrahedral }, tetrahedral { center 12, above 8, top 9, bottom 13, below 27, 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 }, conformers { { x { { 60098, 10, -4 }, { 19798, 10, -4 }, { 19503, 10, -4 }, { 41696, 10, -4 }, { 20594, 10, -4 }, { -20006, 10, -4 }, { 18239, 10, -4 }, { -9527, 10, -4 }, { 9021, 10, -4 }, { 35601, 10, -4 }, { 31641, 10, -4 }, { 4181, 10, -4 }, { 14836, 10, -4 }, { 42284, 10, -4 }, { 44887, 10, -4 }, { 30403, 10, -4 }, { -20647, 10, -4 }, { -33669, 10, -4 }, { -4292, 10, -3 }, { -52234, 10, -4 }, { -42175, 10, -4 }, { -60803, 10, -4 }, { -50744, 10, -4 }, { -60059, 10, -4 }, { 1702, 10, -4 }, { 37774, 10, -4 }, { 65, 10, -2 }, { 35616, 10, -4 }, { 44781, 10, -4 }, { 53607, 10, -4 }, { 39704, 10, -4 }, { 48543, 10, -4 }, { -11146, 10, -4 }, { 41085, 10, -4 }, { -38541, 10, -4 }, { -31879, 10, -4 }, { -529, 10, -2 }, { -34945, 10, -4 }, { -68051, 10, -4 }, { -5016, 10, -3 }, { -66729, 10, -4 } }, y { { 12222, 10, -4 }, { 2677, 10, -4 }, { 16633, 10, -4 }, { -26149, 10, -4 }, { -26995, 10, -4 }, { 1533, 10, -3 }, { -997, 10, -4 }, { 14027, 10, -4 }, { 608, 10, -4 }, { 91, 10, -4 }, { -5692, 10, -4 }, { 13576, 10, -4 }, { 10668, 10, -4 }, { 1385, 10, -3 }, { -901, 10, -3 }, { -20614, 10, -4 }, { 14881, 10, -4 }, { 15236, 10, -4 }, { 3836, 10, -4 }, { 5204, 10, -4 }, { -8092, 10, -4 }, { -5355, 10, -4 }, { -18652, 10, -4 }, { -17284, 10, -4 }, { -7494, 10, -4 }, { -2444, 10, -4 }, { 22787, 10, -4 }, { 21023, 10, -4 }, { 18146, 10, -4 }, { -124, 10, -2 }, { -18108, 10, -4 }, { -4027, 10, -4 }, { 13704, 10, -4 }, { -35927, 10, -4 }, { 24811, 10, -4 }, { 15392, 10, -4 }, { 14441, 10, -4 }, { -9282, 10, -4 }, { -4292, 10, -4 }, { -27943, 10, -4 }, { -25507, 10, -4 } }, z { { 3121, 10, -4 }, { -19502, 10, -4 }, { 22058, 10, -4 }, { 9433, 10, -4 }, { 857, 10, -4 }, { -13798, 10, -4 }, { 643, 10, -3 }, { 6869, 10, -4 }, { -4824, 10, -4 }, { -10013, 10, -4 }, { 3758, 10, -4 }, { 1873, 10, -4 }, { 1262, 10, -3 }, { -8403, 10, -4 }, { -18119, 10, -4 }, { 4379, 10, -4 }, { -154, 10, -3 }, { 6219, 10, -4 }, { 2867, 10, -4 }, { -7427, 10, -4 }, { 10056, 10, -4 }, { -1053, 10, -3 }, { 6955, 10, -4 }, { -3338, 10, -4 }, { -5528, 10, -4 }, { 12181, 10, -4 }, { -3635, 10, -4 }, { -348, 10, -3 }, { -18188, 10, -4 }, { -12447, 10, -4 }, { -21395, 10, -4 }, { -2718, 10, -3 }, { 16906, 10, -4 }, { 9916, 10, -4 }, { 3969, 10, -4 }, { 17038, 10, -4 }, { -13114, 10, -4 }, { 18082, 10, -4 }, { -18548, 10, -4 }, { 1255, 10, -3 }, { -5755, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435BC0E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 697501, 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 { 54766, 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 { "10366900 7 18343304781928242345", "10447042 23 18409443687330271735", "11089746 13 15357693119367475157", "11135609 149 16010689669669771866", "11135609 99 18410288074376480790", "11578080 2 14404037271800450066", "11796584 16 18197221351721083591", "12553582 1 16916775258736360228", "12596602 18 17346886654133034667", "12633257 1 17132119078403209783", "12670546 177 17530967994825281285", "13103583 49 17560537131245755019", "13464513 79 17918277575400476868", "14251764 30 17489038071323042302", "14849402 71 14907327711012562160", "15183329 4 15068617189057171405", "15250474 111 18336544898489062747", "15475509 8 10303547125713335264", "15537594 2 18343303704055449063", "17857418 61 18409726232059696723", "20281475 54 18337112276574696241", "21033648 29 14548453553846679587", "21054139 6 18335140933619371838", "21503847 285 11312052136970807430", "21521721 280 17845657083476418680", "21774942 28 15864612991155970805", "23559900 14 18337666516693429697", "239999 70 18272940427328506748", "25222932 49 18201993356898302534", "2838139 119 12468628461436745167", "3004659 81 17968093079916303507", "339767 52 17967811691229010535", "3737641 26 15337737988340608980", "38570 142 14331988507677083848", "4259306 186 18408600353864937423", "4325135 7 18412546547967522356", "4340502 62 18411979179046212356", "437795 51 17559954488894194448", "439807 62 18187650237005856827", "5104073 3 17988361473057449937", "6328613 192 11023822899249433482", "6913067 236 17894907455799759428", "7495541 125 18272931635209035984", "960060 61 17967250893038386551" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47625, 10, -2 }, { 1518, 10, -2 }, { 234, 10, -2 }, { 155, 10, -2 }, { 1345, 10, -2 }, { 127, 10, -2 }, { -22, 10, -2 }, { 352, 10, -2 }, { -168, 10, -2 }, { -88, 10, -2 }, { 61, 10, -2 }, { -95, 10, -2 }, { -18, 10, -2 }, { 28, 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 { 976559, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2801, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 301, 173, 146, 184, 233, 77, 357, 210, 110, 20, 262, 317, 350, 115, 244, 275, 359, 200, 103, 2, 363, 67, 43, 240, 351, 268, 118, 316, 356, 248, 89, 342, 254, 281, 46, 286, 197, 126, 182, 162, 311, 263, 258, 90, 344, 193, 270, 196, 340, 288, 93, 306, 266, 68, 239, 79, 272, 314, 349, 22, 87, 11, 149, 188, 236, 243, 57, 166, 69, 124, 202, 209, 345, 273, 134, 267, 249, 224, 299, 120, 280, 277, 252, 303, 145, 44, 92, 132, 291, 130, 116, 131, 295, 338, 155, 297, 165, 226, 133, 313, 364, 16, 335, 100, 354, 220, 157, 27, 142, 88, 216, 52, 65, 171, 304, 264, 287, 186, 33, 282, 59, 274, 300, 219, 361, 60, 50, 228, 242, 127, 117, 71, 271, 180, 353, 223, 63, 285, 80, 36, 247, 312, 56, 315, 328, 84, 74, 169, 9, 325, 34, 265, 111, 94, 296, 105, 185, 331, 101, 308, 35, 241, 138, 159, 14, 212, 158, 7, 139, 179, 213, 23, 319, 136, 140, 83, 348, 161, 178, 154, 104, 150, 337, 62, 278, 70, 250, 54, 10, 218, 73, 109, 82, 37, 108, 86, 256, 195, 66, 15, 201, 137, 237, 128, 238, 191, 222, 251, 32, 358, 12, 96, 269, 91, 229, 355, 294, 334, 190, 98, 235, 6, 253, 194, 167, 284, 40, 292, 309, 189, 156, 13, 148, 28, 21, 234, 321, 322, 125, 99, 97, 163, 307, 339, 343, 204, 175, 18, 341, 30, 283, 332, 232, 360, 199, 174, 119, 230, 246, 310, 170, 289, 144, 214, 259, 61, 85, 324, 151, 135, 19, 347, 95, 164, 168, 203, 183, 3, 215, 141, 55, 260, 326, 305, 81, 352, 293, 72, 58, 257, 39, 336, 29, 362, 211, 114, 113, 25, 38, 329, 24, 205, 221, 78, 102, 207, 153, 231, 245, 206, 327, 5, 255, 152, 147, 318, 42, 48, 187, 208, 323, 47, 198, 177, 53, 76, 217, 320, 176, 107, 75, 192, 51, 8, 346, 181, 45, 122, 279, 172, 106, 129, 302, 290, 227, 112, 26, 41, 123, 4, 49, 333, 31, 160, 261, 121, 298, 64, 143, 17, 276, 225, 330 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.19", "10 0.23", "11 0.36", "12 0.28", "13 0.58", "14 0.19", "16 0.66", "17 0.57", "18 0.2", "19 -0.14", "2 -0.45", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.57", "33 0.37", "34 0.5", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "5 -0.57", "6 -0.57", "7 -0.59", "8 -0.65", "9 0.44" } }, { 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 { 68, 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 { "10", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "3 4 5 16 anion", "4 7 9 12 13 rings", "6 19 20 21 22 23 24 rings", "7 2 7 9 10 11 12 13 rings" } } }, count { heavy-atom 24, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }