PC-Compounds ::= { { id { id cid 46883510 }, 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, 56 }, element { o, 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, 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, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 7, 9, 12, 12, 18, 43, 25, 28, 6, 7, 10, 11, 8, 30, 31, 32, 33, 9, 34, 35, 36, 37, 13, 14, 38, 39, 40, 15, 41, 16, 42, 17, 44, 17, 45, 46, 19, 47, 48, 20, 21, 22, 49, 23, 50, 24, 51, 24, 52, 25, 26, 27, 53, 29, 54, 29, 55, 56 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 10, below 11, 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, 56 }, conformers { { x { { -20087, 10, -4 }, { -3518, 10, -3 }, { -17059, 10, -4 }, { 41177, 10, -4 }, { -39827, 10, -4 }, { -47742, 10, -4 }, { -40403, 10, -4 }, { -4304, 10, -3 }, { -42843, 10, -4 }, { -25327, 10, -4 }, { -47397, 10, -4 }, { -2386, 10, -3 }, { -20209, 10, -4 }, { -17334, 10, -4 }, { -7099, 10, -4 }, { -4223, 10, -4 }, { 893, 10, -4 }, { -5173, 10, -4 }, { 7361, 10, -4 }, { 14295, 10, -4 }, { 12073, 10, -4 }, { 25941, 10, -4 }, { 2372, 10, -3 }, { 30654, 10, -4 }, { 42735, 10, -4 }, { 54819, 10, -4 }, { 66024, 10, -4 }, { 5229, 10, -3 }, { 64821, 10, -4 }, { -47516, 10, -4 }, { -58355, 10, -4 }, { -35433, 10, -4 }, { -5084, 10, -3 }, { -33105, 10, -4 }, { -49827, 10, -4 }, { -3875, 10, -3 }, { -53027, 10, -4 }, { -57947, 10, -4 }, { -43261, 10, -4 }, { -47069, 10, -4 }, { -26029, 10, -4 }, { -21041, 10, -4 }, { -19882, 10, -4 }, { -3146, 10, -4 }, { 1993, 10, -4 }, { 11095, 10, -4 }, { -5085, 10, -4 }, { -5847, 10, -4 }, { 10721, 10, -4 }, { 6762, 10, -4 }, { 31163, 10, -4 }, { 27255, 10, -4 }, { 55734, 10, -4 }, { 7568, 10, -3 }, { 50818, 10, -4 }, { 73421, 10, -4 } }, y { { 27302, 10, -4 }, { 12502, 10, -4 }, { 21314, 10, -4 }, { -13197, 10, -4 }, { -11029, 10, -4 }, { -12604, 10, -4 }, { 4084, 10, -4 }, { -3042, 10, -4 }, { 114, 10, -2 }, { -16299, 10, -4 }, { -19123, 10, -4 }, { 20826, 10, -4 }, { -21957, 10, -4 }, { -15397, 10, -4 }, { -26715, 10, -4 }, { -20153, 10, -4 }, { -25813, 10, -4 }, { 29306, 10, -4 }, { 21688, 10, -4 }, { 2432, 10, -3 }, { 1198, 10, -3 }, { 17244, 10, -4 }, { 4905, 10, -4 }, { 7538, 10, -4 }, { 194, 10, -4 }, { 6749, 10, -4 }, { -937, 10, -4 }, { -20339, 10, -4 }, { -14746, 10, -4 }, { -22959, 10, -4 }, { -10426, 10, -4 }, { 6002, 10, -4 }, { 7164, 10, -4 }, { -5565, 10, -4 }, { -386, 10, -3 }, { 17879, 10, -4 }, { 1489, 10, -3 }, { -16177, 10, -4 }, { -17624, 10, -4 }, { -2987, 10, -3 }, { -23506, 10, -4 }, { -11011, 10, -4 }, { 15532, 10, -4 }, { -3124, 10, -3 }, { -19476, 10, -4 }, { -29533, 10, -4 }, { 32394, 10, -4 }, { 38453, 10, -4 }, { 31836, 10, -4 }, { 9861, 10, -4 }, { 19406, 10, -4 }, { -2603, 10, -4 }, { 17524, 10, -4 }, { 3822, 10, -4 }, { -31062, 10, -4 }, { -20934, 10, -4 } }, z { { -13063, 10, -4 }, { -359, 10, -3 }, { 886, 10, -3 }, { -2269, 10, -4 }, { 3533, 10, -4 }, { -9843, 10, -4 }, { 7318, 10, -4 }, { -20878, 10, -4 }, { -16008, 10, -4 }, { 3217, 10, -4 }, { 14324, 10, -4 }, { -3236, 10, -4 }, { -846, 10, -3 }, { 14612, 10, -4 }, { -8742, 10, -4 }, { 1433, 10, -3 }, { 2653, 10, -4 }, { 10967, 10, -4 }, { 7764, 10, -4 }, { -4051, 10, -4 }, { 16602, 10, -4 }, { -7025, 10, -4 }, { 13627, 10, -4 }, { 1814, 10, -4 }, { -1274, 10, -4 }, { -301, 10, -3 }, { -5959, 10, -4 }, { -5147, 10, -4 }, { -7066, 10, -4 }, { -13451, 10, -4 }, { -7966, 10, -4 }, { 16821, 10, -4 }, { 8842, 10, -4 }, { -24643, 10, -4 }, { -29452, 10, -4 }, { -23819, 10, -4 }, { -13923, 10, -4 }, { 148, 10, -2 }, { 24357, 10, -4 }, { 12166, 10, -4 }, { -17446, 10, -4 }, { 23828, 10, -4 }, { 16646, 10, -4 }, { -1779, 10, -3 }, { 2321, 10, -3 }, { 2443, 10, -4 }, { 21484, 10, -4 }, { 4964, 10, -4 }, { -11039, 10, -4 }, { 25845, 10, -4 }, { -16316, 10, -4 }, { 20656, 10, -4 }, { -209, 10, -3 }, { -7382, 10, -4 }, { -5899, 10, -4 }, { -9355, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB62B600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 854965, 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 { 35523, 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 { "10693767 8 17626925811056991863", "12422481 6 18123501352094834883", "12467345 10 18113907095536166852", "12788726 201 18410854331258651856", "13103583 49 16558755632547828849", "13402501 40 18341897380905782398", "13941206 138 17895196554406899898", "14251740 79 18336268963819405016", "14251751 93 18259983738840390180", "14251757 17 18340488846597473510", "14251757 5 18334018323884325002", "14931854 50 18336252454038758319", "14950920 106 15625932192324894489", "15163728 17 16300608874475247957", "15183329 4 18333731300021065746", "17349148 13 16845300466101257538", "17492 54 18189036639204809781", "17627616 140 17899132715919223698", "19958102 18 18333731287130726822", "20737093 15 14306672579404742454", "20775438 99 17050443110974670767", "221357 26 18410290345611735995", "22393880 68 18040426681506483660", "23559900 14 18341325691174514144", "3383291 50 18409728499602677418", "46194498 28 17751648877533958052", "50150288 127 14174473313357971804", "508706 21 18335133164176274127", "6431902 208 18342177752307902710", "6437827 68 18410296895837542334", "9862886 166 18410293601829864548" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57599, 10, -2 }, { 1307, 10, -2 }, { 355, 10, -2 }, { 156, 10, -2 }, { 1561, 10, -2 }, { 59, 10, -2 }, { 0, 10, 0 }, { -501, 10, -2 }, { -437, 10, -2 }, { -97, 10, -2 }, { 11, 10, -2 }, { -151, 10, -2 }, { 2, 10, -2 }, { 117, 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 { 1244188, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3129, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 158, 127, 23, 181, 244, 346, 312, 45, 385, 66, 28, 116, 203, 178, 114, 133, 368, 372, 206, 275, 35, 12, 22, 252, 217, 300, 317, 27, 215, 150, 389, 21, 156, 333, 62, 224, 90, 51, 221, 144, 354, 140, 109, 87, 53, 154, 155, 55, 94, 81, 153, 141, 165, 201, 350, 19, 3, 373, 302, 48, 355, 196, 204, 332, 263, 386, 83, 334, 172, 57, 324, 233, 352, 160, 338, 388, 255, 74, 112, 167, 205, 348, 292, 335, 208, 194, 247, 185, 383, 325, 84, 283, 107, 322, 179, 345, 374, 340, 8, 279, 391, 29, 358, 180, 277, 187, 135, 234, 188, 75, 69, 381, 258, 113, 68, 218, 288, 226, 159, 10, 298, 18, 329, 61, 297, 152, 246, 157, 15, 103, 336, 24, 367, 356, 13, 110, 376, 20, 285, 118, 212, 145, 197, 351, 349, 131, 132, 2, 256, 222, 104, 361, 327, 96, 124, 102, 362, 73, 40, 369, 249, 316, 151, 108, 101, 128, 89, 139, 378, 26, 318, 34, 25, 307, 31, 169, 177, 210, 363, 5, 37, 143, 63, 245, 353, 231, 228, 95, 375, 176, 390, 50, 60, 242, 295, 311, 269, 239, 44, 182, 122, 214, 14, 308, 230, 310, 161, 200, 123, 162, 168, 235, 287, 232, 266, 77, 303, 342, 120, 86, 271, 39, 229, 119, 207, 193, 130, 115, 170, 33, 320, 189, 142, 65, 273, 92, 262, 58, 213, 341, 216, 183, 337, 202, 4, 296, 321, 305, 148, 59, 76, 163, 88, 309, 225, 100, 371, 282, 219, 195, 278, 16, 387, 105, 184, 209, 248, 67, 117, 250, 364, 164, 85, 240, 382, 359, 343, 260, 238, 347, 36, 175, 284, 174, 70, 223, 274, 173, 79, 171, 299, 319, 91, 98, 192, 315, 166, 146, 314, 6, 134, 80, 323, 97, 253, 11, 301, 49, 265, 227, 289, 220, 365, 339, 281, 328, 7, 186, 241, 82, 43, 270, 129, 276, 243, 64, 290, 125, 326, 304, 198, 306, 384, 41, 380, 121, 286, 344, 379, 293, 366, 38, 357, 257, 259, 251, 56, 47, 313, 137, 199, 190, 9, 30, 377, 370, 264, 52, 126, 106, 136, 32, 99, 93, 268, 72, 261, 291, 280, 254, 267, 42, 211, 191, 149, 236, 111, 54, 78, 330, 147, 46, 294, 138, 272, 331, 71, 237, 17, 360 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 -0.14", "12 0.69", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.44", "19 -0.14", "2 -0.66", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "25 0.31", "26 -0.15", "27 -0.15", "28 0.16", "29 -0.15", "3 -0.73", "4 -0.62", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "49 0.15", "5 0.14", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "7 0.3", "9 0.3" } }, { 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 { 72, 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 { "7", "1 1 acceptor", "1 3 donor", "1 4 acceptor", "6 10 13 14 15 16 17 rings", "6 19 20 21 22 23 24 rings", "6 2 5 6 7 8 9 rings", "6 4 25 26 27 28 29 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 } } }