PC-Compounds ::= { { id { id cid 70271709 }, 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 { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 8, 9, 7, 9, 10, 5, 13, 15, 6, 14, 8, 11, 12, 28, 29, 9, 18, 19, 13, 30, 20, 21, 31, 16, 32, 17, 33, 17, 34, 37, 22, 35, 23, 36, 24, 38, 25, 39, 26, 40, 26, 41, 27, 42, 27, 43, 44, 45 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, 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 { { 13792, 10, -4 }, { -4247, 10, -4 }, { -12931, 10, -4 }, { 39019, 10, -4 }, { 33357, 10, -4 }, { 2034, 10, -3 }, { -9561, 10, -4 }, { 11103, 10, -4 }, { -3109, 10, -4 }, { -26937, 10, -4 }, { 17958, 10, -4 }, { -13301, 10, -4 }, { 29559, 10, -4 }, { 41563, 10, -4 }, { 52175, 10, -4 }, { 54269, 10, -4 }, { 59865, 10, -4 }, { -30579, 10, -4 }, { -36775, 10, -4 }, { -16862, 10, -4 }, { -13215, 10, -4 }, { -4406, 10, -3 }, { -50256, 10, -4 }, { -20335, 10, -4 }, { -16688, 10, -4 }, { -53899, 10, -4 }, { -20247, 10, -4 }, { -14267, 10, -4 }, { 1147, 10, -4 }, { 8885, 10, -4 }, { 31872, 10, -4 }, { 37678, 10, -4 }, { 55736, 10, -4 }, { 60686, 10, -4 }, { -23323, 10, -4 }, { -34526, 10, -4 }, { 70131, 10, -4 }, { -16956, 10, -4 }, { -10453, 10, -4 }, { -46905, 10, -4 }, { -57923, 10, -4 }, { -23105, 10, -4 }, { -16607, 10, -4 }, { -64395, 10, -4 }, { -22948, 10, -4 } }, y { { 20847, 10, -4 }, { 2776, 10, -3 }, { 8798, 10, -4 }, { -3153, 10, -4 }, { 4654, 10, -4 }, { 7446, 10, -4 }, { -266, 10, -3 }, { 15261, 10, -4 }, { 17831, 10, -4 }, { 10718, 10, -4 }, { 1219, 10, -4 }, { -15735, 10, -4 }, { -5211, 10, -4 }, { 797, 10, -3 }, { -7776, 10, -4 }, { 3522, 10, -4 }, { -4626, 10, -4 }, { 17168, 10, -4 }, { 6119, 10, -4 }, { -26609, 10, -4 }, { -17009, 10, -4 }, { 19019, 10, -4 }, { 797, 10, -3 }, { -38757, 10, -4 }, { -29156, 10, -4 }, { 14421, 10, -4 }, { -40031, 10, -4 }, { -1268, 10, -4 }, { -317, 10, -3 }, { 1456, 10, -4 }, { -11033, 10, -4 }, { 1402, 10, -3 }, { -13806, 10, -4 }, { 5925, 10, -4 }, { 20445, 10, -4 }, { 1259, 10, -4 }, { -7985, 10, -4 }, { -25737, 10, -4 }, { -8827, 10, -4 }, { 23934, 10, -4 }, { 4433, 10, -4 }, { -47224, 10, -4 }, { -30155, 10, -4 }, { 15846, 10, -4 }, { -4949, 10, -3 } }, z { { 15814, 10, -4 }, { -6839, 10, -4 }, { 4622, 10, -4 }, { -9206, 10, -4 }, { 825, 10, -4 }, { -2748, 10, -4 }, { 13203, 10, -4 }, { 4981, 10, -4 }, { 255, 10, -4 }, { 1435, 10, -4 }, { -15243, 10, -4 }, { 6844, 10, -4 }, { -18991, 10, -4 }, { 11996, 10, -4 }, { -8744, 10, -4 }, { 12464, 10, -4 }, { 1804, 10, -4 }, { -10384, 10, -4 }, { 10188, 10, -4 }, { 14823, 10, -4 }, { -7045, 10, -4 }, { -13452, 10, -4 }, { 7122, 10, -4 }, { 8911, 10, -4 }, { -12957, 10, -4 }, { -4698, 10, -4 }, { -4979, 10, -4 }, { 22998, 10, -4 }, { 15301, 10, -4 }, { -21106, 10, -4 }, { -27814, 10, -4 }, { 20105, 10, -4 }, { -1701, 10, -3 }, { 20872, 10, -4 }, { -17747, 10, -4 }, { 19616, 10, -4 }, { 2603, 10, -4 }, { 25654, 10, -4 }, { -136, 10, -2 }, { -22711, 10, -4 }, { 13954, 10, -4 }, { 15122, 10, -4 }, { -23772, 10, -4 }, { -7094, 10, -4 }, { -9582, 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 "043042DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 807957, 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 { 35624, 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 17632583717293331528", "10906281 52 17917726690116120456", "11578080 2 17629201799609075233", "12035758 1 18341066176328047707", "12156800 1 16626254638424011759", "12236239 1 16515408434821808884", "12363563 72 18120377811633834130", "12422481 6 17981078437607195787", "12596602 18 13686286972961407500", "12643181 29 18412546479991947758", "12788726 201 17916021266098212184", "13140716 1 18340207517602269160", "13149001 5 18271524290479905105", "133893 2 10516554301886054113", "13402501 40 18201440255325612910", "13726171 33 17906210499847827892", "140371 6 18202010919236353808", "14866123 147 18336262435754620995", "15131766 46 14997717458210204830", "15849732 13 17530965756899504220", "20197701 30 18263359205552464239", "20511986 3 17385719201914256012", "20600515 1 18271544034450216164", "21033648 29 18267004111952341536", "21133410 52 15823805021688440614", "21781051 124 17969243221277811691", "22956985 138 17607242053090605539", "23559900 14 18341621412921177060", "24893992 56 17972037209970789563", "283562 15 18198061374590254025", "3298306 158 18262518087683794515", "3383291 50 18343303677985289683", "340366 18 18259991499814886461", "3729539 64 18124318207456436662", "38695281 34 18199467671905617773", "4015057 19 17703778254247753832", "404807 14 15046989614586201942", "4403749 210 18057869438029347842", "44062 13 18409169947837743434", "5385378 56 18118973490645627713", "6669772 16 18340765923375205551", "7226269 152 18412543184913190344", "81228 2 17903911503117704185", "9709674 26 18199744928512442969" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53395, 10, -2 }, { 1119, 10, -2 }, { 369, 10, -2 }, { 158, 10, -2 }, { 929, 10, -2 }, { 437, 10, -2 }, { 13, 10, -2 }, { -331, 10, -2 }, { 0, 10, 0 }, { -481, 10, -2 }, { 6, 10, -2 }, { 36, 10, -2 }, { 18, 10, -2 }, { 13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1181293, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2832, 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 { 1, 227, 143, 125, 192, 7, 228, 29, 112, 237, 91, 137, 180, 298, 73, 118, 171, 44, 285, 189, 203, 48, 178, 115, 110, 248, 229, 64, 185, 261, 120, 268, 190, 27, 136, 217, 283, 200, 179, 119, 246, 182, 154, 109, 297, 30, 150, 183, 270, 205, 9, 193, 14, 194, 163, 204, 162, 198, 181, 146, 93, 232, 51, 223, 131, 95, 61, 195, 284, 208, 278, 173, 153, 28, 57, 97, 230, 235, 82, 263, 291, 47, 46, 216, 250, 222, 233, 117, 292, 36, 39, 236, 43, 175, 241, 267, 66, 258, 127, 188, 240, 294, 213, 168, 52, 295, 269, 259, 279, 219, 197, 207, 254, 264, 83, 202, 3, 45, 224, 59, 209, 199, 212, 134, 99, 129, 135, 108, 149, 5, 172, 114, 140, 62, 273, 107, 262, 126, 238, 40, 151, 63, 76, 293, 296, 159, 78, 58, 103, 111, 68, 152, 275, 239, 41, 196, 12, 249, 75, 234, 218, 257, 25, 170, 105, 288, 187, 157, 98, 280, 56, 166, 231, 244, 133, 271, 16, 10, 2, 106, 169, 101, 19, 201, 8, 289, 11, 74, 245, 84, 167, 100, 81, 88, 18, 147, 89, 161, 20, 142, 113, 87, 221, 37, 247, 148, 251, 122, 80, 286, 15, 77, 164, 144, 138, 158, 256, 65, 55, 72, 287, 132, 265, 299, 282, 165, 31, 90, 38, 86, 13, 242, 214, 290, 49, 70, 32, 139, 281, 102, 225, 272, 104, 177, 34, 67, 69, 42, 260, 50, 35, 176, 21, 160, 26, 253, 191, 60, 186, 54, 226, 123, 141, 145, 211, 174, 155, 23, 53, 71, 96, 130, 128, 17, 206, 220, 116, 243, 79, 210, 6, 124, 274, 156, 121, 266, 22, 4, 85, 252, 92, 276, 184, 24, 215, 255, 33, 94, 277 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.57", "10 0.12", "11 -0.15", "12 -0.14", "13 -0.3", "14 -0.11", "15 -0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.48", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.2", "6 -0.09", "7 0.44", "8 0.66", "9 0.63" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "5 4 5 6 11 13 rings", "6 10 18 19 22 23 26 rings", "6 12 20 21 24 25 27 rings", "6 4 5 14 15 16 17 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }