PC-Compounds ::= { { id { id cid 69021687 }, 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 }, element { n, n, n, n, n, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 12, 16, 36, 10, 16, 11, 16, 10, 40, 41, 22, 24, 7, 8, 9, 25, 10, 11, 14, 15, 26, 27, 28, 31, 13, 29, 30, 17, 32, 33, 18, 34, 19, 35, 21, 22, 20, 37, 20, 38, 39, 23, 42, 43, 24, 44, 45 }, order { single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 25, 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 }, conformers { { x { { 15886, 10, -4 }, { 1936, 10, -4 }, { -6991, 10, -4 }, { -12366, 10, -4 }, { 71222, 10, -4 }, { -35734, 10, -4 }, { -21579, 10, -4 }, { -45424, 10, -4 }, { -40042, 10, -4 }, { -10533, 10, -4 }, { -19185, 10, -4 }, { 27422, 10, -4 }, { 40042, 10, -4 }, { -53775, 10, -4 }, { -46136, 10, -4 }, { 2971, 10, -4 }, { 52596, 10, -4 }, { -62839, 10, -4 }, { -55201, 10, -4 }, { -6355, 10, -3 }, { 57193, 10, -4 }, { 59906, 10, -4 }, { 68798, 10, -4 }, { 75384, 10, -4 }, { -35677, 10, -4 }, { -50095, 10, -4 }, { -33159, 10, -4 }, { -40015, 10, -4 }, { 26207, 10, -4 }, { 2859, 10, -3 }, { -271, 10, -2 }, { 39078, 10, -4 }, { 41102, 10, -4 }, { -53434, 10, -4 }, { -39682, 10, -4 }, { 16658, 10, -4 }, { -69324, 10, -4 }, { -55752, 10, -4 }, { -70602, 10, -4 }, { -18729, 10, -4 }, { -404, 10, -3 }, { 5181, 10, -3 }, { 56813, 10, -4 }, { 72565, 10, -4 }, { 8448, 10, -3 } }, y { { 1229, 10, -4 }, { 4825, 10, -4 }, { 474, 10, -3 }, { 8508, 10, -4 }, { 8073, 10, -4 }, { 11225, 10, -4 }, { 8487, 10, -4 }, { 383, 10, -4 }, { 2554, 10, -3 }, { 7221, 10, -4 }, { 7139, 10, -4 }, { -103, 10, -4 }, { -2017, 10, -4 }, { 1652, 10, -4 }, { -11023, 10, -4 }, { 3714, 10, -4 }, { -3019, 10, -4 }, { -8486, 10, -4 }, { -21163, 10, -4 }, { -19894, 10, -4 }, { -15317, 10, -4 }, { 8277, 10, -4 }, { -15933, 10, -4 }, { -4059, 10, -4 }, { 11629, 10, -4 }, { 27808, 10, -4 }, { 32935, 10, -4 }, { 27046, 10, -4 }, { -8654, 10, -4 }, { 8843, 10, -4 }, { 8001, 10, -4 }, { -11025, 10, -4 }, { 6285, 10, -4 }, { 10319, 10, -4 }, { -12157, 10, -4 }, { 334, 10, -4 }, { -7516, 10, -4 }, { -30047, 10, -4 }, { -27791, 10, -4 }, { 15634, 10, -4 }, { 7068, 10, -4 }, { -24468, 10, -4 }, { 18157, 10, -4 }, { -25407, 10, -4 }, { -3999, 10, -4 } }, z { { -13267, 10, -4 }, { 5255, 10, -4 }, { -17127, 10, -4 }, { 23809, 10, -4 }, { 5682, 10, -4 }, { 6883, 10, -4 }, { 1649, 10, -4 }, { 3568, 10, -4 }, { 2791, 10, -4 }, { 9822, 10, -4 }, { -11875, 10, -4 }, { -4934, 10, -4 }, { -13334, 10, -4 }, { -7532, 10, -4 }, { 11564, 10, -4 }, { -8125, 10, -4 }, { -5018, 10, -4 }, { -10637, 10, -4 }, { 8461, 10, -4 }, { -264, 10, -3 }, { -438, 10, -4 }, { -1712, 10, -4 }, { 7199, 10, -4 }, { 9956, 10, -4 }, { 17834, 10, -4 }, { 6516, 10, -4 }, { 7053, 10, -4 }, { -8058, 10, -4 }, { 1834, 10, -4 }, { 1315, 10, -4 }, { -19243, 10, -4 }, { -19543, 10, -4 }, { -20449, 10, -4 }, { -14054, 10, -4 }, { 20235, 10, -4 }, { -23333, 10, -4 }, { -19295, 10, -4 }, { 14683, 10, -4 }, { -5062, 10, -4 }, { 27158, 10, -4 }, { 29414, 10, -4 }, { -2745, 10, -4 }, { -4981, 10, -4 }, { 10879, 10, -4 }, { 15871, 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 "041D2FF700000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 803682, 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 { 40596, 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 17846777429932057278", "10066227 112 7997965761158905982", "106641 1 15554447431540612247", "10674148 151 18334575755637974153", "11135926 11 17603863387091807403", "11315181 36 18333734628551953469", "11646440 116 15626223520600096010", "11724838 91 18130785686060535316", "12555020 224 15792021098775310545", "12596602 18 18272370833097738210", "12670543 26 14923660887128168455", "12730499 353 14908187435106877420", "13177829 20 18343862238861078370", "13668630 136 17313104163474900802", "13782708 43 18113622266168742650", "13914758 101 16081080463692022694", "13964095 4 11674876688949027998", "14211702 104 18336276668833166878", "14251752 14 11169908394728985486", "14251764 18 14620791613359315415", "14461889 52 18131350813278006774", "14849402 71 14045448007809505722", "14856354 85 10735866279881324105", "14933364 13 10663819685101218390", "15183329 4 12685087086144878854", "15188451 53 18334858328913203798", "15716309 27 18060420213835665095", "15876981 60 18335146354058855013", "17093844 174 17775568620495752209", "1768 4 16128365026523588362", "17857418 61 17603867797474295154", "190975 80 17275101768822162743", "19377110 9 17275387582153607750", "19489759 90 18334298652030966345", "2026 5 18113336431838202899", "21130935 74 18336264544894422818", "21623969 137 18060704974731642614", "21756936 100 12391513083946334589", "21859007 373 13479401829892023526", "2215653 11 15864074265276864884", "22224240 67 15195569005129499295", "23081809 10 17822305565072760652", "23198884 109 11314026881345135943", "23402539 116 16515688844635580853", "23559900 14 18188771781472774857", "249057 25 18260841396596988428", "2747138 104 16487265399347132522", "29717793 49 15574717993687552926", "3004659 81 13912328971894371918", "34797466 226 14764347167998830048", "3663271 9 18411982430162330536", "4015057 19 17095822008388482253", "4058900 60 7925645417859072293", "5104073 3 16414370952638731902", "5758199 1 14405188378131771303", "59682541 35 15482671321090636567", "59755656 215 15213295305775123130", "9689198 14 11671787082639355846", "9953998 17 15698004063652155927" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 469, 10, 0 }, { 2189, 10, -2 }, { 18, 10, -1 }, { 146, 10, -2 }, { 2724, 10, -2 }, { 27, 10, -2 }, { -17, 10, -2 }, { 962, 10, -2 }, { -218, 10, -2 }, { -233, 10, -2 }, { -37, 10, -2 }, { -42, 10, -2 }, { -15, 10, -2 }, { -39, 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 { 1003701, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2514, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 51, 49, 276, 100, 163, 280, 220, 160, 167, 1, 6, 299, 149, 194, 52, 67, 165, 246, 249, 261, 252, 177, 300, 164, 301, 84, 146, 138, 3, 287, 268, 140, 38, 187, 93, 108, 145, 13, 11, 156, 314, 85, 259, 122, 312, 292, 213, 265, 76, 70, 66, 137, 59, 81, 275, 285, 214, 210, 282, 92, 112, 295, 86, 144, 290, 40, 171, 198, 236, 73, 148, 260, 237, 141, 36, 68, 89, 231, 257, 158, 254, 77, 129, 178, 298, 57, 294, 104, 62, 224, 95, 111, 212, 235, 8, 201, 83, 34, 97, 35, 269, 262, 305, 293, 157, 291, 256, 303, 176, 12, 41, 247, 278, 238, 114, 119, 277, 264, 208, 61, 227, 21, 44, 317, 101, 311, 318, 270, 124, 128, 53, 9, 281, 117, 26, 188, 48, 113, 2, 125, 271, 19, 179, 240, 56, 151, 185, 258, 37, 289, 63, 288, 272, 197, 219, 115, 87, 244, 283, 310, 183, 248, 106, 168, 28, 69, 45, 55, 263, 203, 181, 243, 234, 274, 80, 82, 109, 245, 230, 199, 216, 175, 173, 242, 118, 286, 253, 30, 225, 161, 218, 147, 64, 273, 43, 180, 209, 7, 159, 98, 316, 94, 74, 50, 251, 226, 133, 155, 17, 65, 33, 211, 143, 116, 228, 182, 279, 79, 215, 47, 196, 42, 154, 169, 22, 186, 192, 166, 150, 105, 195, 139, 296, 306, 190, 304, 135, 222, 121, 162, 313, 58, 75, 297, 130, 88, 142, 31, 267, 309, 107, 202, 204, 233, 127, 308, 302, 172, 136, 5, 250, 120, 193, 205, 307, 14, 23, 284, 126, 54, 221, 239, 170, 153, 102, 32, 232, 266, 78, 10, 72, 110, 241, 132, 123, 189, 91, 46, 18, 39, 16, 25, 191, 96, 206, 223, 29, 71, 207, 217, 229, 24, 315, 15, 27, 131, 152, 90, 200, 255, 103, 99, 20, 319, 174, 60, 134, 184 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.87", "10 0.41", "11 0.16", "12 0.37", "13 0.14", "14 -0.15", "15 -0.15", "16 0.72", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.62", "20 -0.15", "21 -0.15", "22 0.16", "23 -0.15", "24 0.16", "3 -0.62", "31 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.4", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.62", "6 0.29", "7 -0.14", "8 -0.14" } }, { 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 { 6, 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 { "8", "1 1 donor", "1 4 donor", "1 5 acceptor", "1 9 hydrophobe", "4 1 2 3 16 cation", "6 2 3 7 10 11 16 rings", "6 5 17 21 22 23 24 rings", "6 8 14 15 18 19 20 rings" } } }, count { heavy-atom 24, 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 9 } } }