PC-Compound ::= { id { id cid 68118822 }, 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, 57, 58 }, element { s, o, o, o, o, o, 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, 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, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 11, 14, 15, 18, 23, 19, 42, 18, 19, 20, 11, 13, 15, 12, 20, 40, 21, 46, 47, 12, 32, 15, 18, 14, 19, 33, 16, 17, 34, 35, 36, 37, 38, 39, 21, 22, 41, 24, 25, 43, 44, 45, 27, 48, 28, 49, 27, 28, 29, 50, 51, 30, 31, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, single, single, double, 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, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 8, bottom 12, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 11, bottom 15, below 18, parity any, type tetrahedral }, tetrahedral { center 13, above 8, top 19, bottom 14, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 10, top 20, bottom 22, below 41, 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, 57, 58 }, conformers { { x { { -3815, 10, -4 }, { -31642, 10, -4 }, { -27212, 10, -4 }, { -38639, 10, -4 }, { -30066, 10, -4 }, { -47111, 10, -4 }, { 3145, 10, -4 }, { -27295, 10, -4 }, { -5204, 10, -4 }, { 22719, 10, -4 }, { -18624, 10, -4 }, { -18158, 10, -4 }, { -24868, 10, -4 }, { -14145, 10, -4 }, { -27269, 10, -4 }, { -19701, 10, -4 }, { -5303, 10, -4 }, { -25792, 10, -4 }, { -38051, 10, -4 }, { 4514, 10, -4 }, { 17201, 10, -4 }, { 27062, 10, -4 }, { -3417, 10, -3 }, { 3133, 10, -3 }, { 31872, 10, -4 }, { 45217, 10, -4 }, { 40407, 10, -4 }, { 40949, 10, -4 }, { 54896, 10, -4 }, { 49292, 10, -4 }, { 68459, 10, -4 }, { -23601, 10, -4 }, { -21238, 10, -4 }, { -11633, 10, -4 }, { -26242, 10, -4 }, { -25531, 10, -4 }, { 2769, 10, -4 }, { -11185, 10, -4 }, { -725, 10, -4 }, { -3018, 10, -4 }, { 14471, 10, -4 }, { -47222, 10, -4 }, { -34585, 10, -4 }, { -28795, 10, -4 }, { -4439, 10, -3 }, { 3088, 10, -3 }, { 15928, 10, -4 }, { 27661, 10, -4 }, { 28709, 10, -4 }, { 43619, 10, -4 }, { 44565, 10, -4 }, { 56954, 10, -4 }, { 56246, 10, -4 }, { 3973, 10, -3 }, { 47642, 10, -4 }, { 72697, 10, -4 }, { 7561, 10, -3 }, { 6756, 10, -3 } }, y { { 10817, 10, -4 }, { -4242, 10, -4 }, { -25458, 10, -4 }, { 37838, 10, -4 }, { -32966, 10, -4 }, { 25035, 10, -4 }, { -27224, 10, -4 }, { 687, 10, -3 }, { -14973, 10, -4 }, { -37551, 10, -4 }, { 83, 10, -4 }, { -11787, 10, -4 }, { 20827, 10, -4 }, { 25924, 10, -4 }, { -3287, 10, -4 }, { 31012, 10, -4 }, { 36632, 10, -4 }, { -24586, 10, -4 }, { 27853, 10, -4 }, { -22557, 10, -4 }, { -24316, 10, -4 }, { -13165, 10, -4 }, { -37002, 10, -4 }, { -4871, 10, -4 }, { -11182, 10, -4 }, { 7383, 10, -4 }, { 5402, 10, -4 }, { -908, 10, -4 }, { 18389, 10, -4 }, { 28845, 10, -4 }, { 13163, 10, -4 }, { -1327, 10, -4 }, { 21188, 10, -4 }, { 33455, 10, -4 }, { 2369, 10, -3 }, { 40185, 10, -4 }, { 39769, 10, -4 }, { 45553, 10, -4 }, { 33103, 10, -4 }, { -11452, 10, -4 }, { -243, 10, -2 }, { 42577, 10, -4 }, { -36401, 10, -4 }, { -46106, 10, -4 }, { -37167, 10, -4 }, { -39251, 10, -4 }, { -44729, 10, -4 }, { -6288, 10, -4 }, { -17548, 10, -4 }, { 11776, 10, -4 }, { 454, 10, -4 }, { 23728, 10, -4 }, { 37244, 10, -4 }, { 32819, 10, -4 }, { 24624, 10, -4 }, { 5867, 10, -4 }, { 21399, 10, -4 }, { 831, 10, -3 } }, z { { 8728, 10, -4 }, { -2193, 10, -3 }, { 16044, 10, -4 }, { -13064, 10, -4 }, { -5479, 10, -4 }, { 3786, 10, -4 }, { 10164, 10, -4 }, { -1566, 10, -4 }, { -7659, 10, -4 }, { -6366, 10, -4 }, { 811, 10, -3 }, { -161, 10, -3 }, { -4605, 10, -4 }, { 5264, 10, -4 }, { -10686, 10, -4 }, { 18636, 10, -4 }, { -1153, 10, -4 }, { 2458, 10, -4 }, { -3916, 10, -4 }, { -1133, 10, -4 }, { -9407, 10, -4 }, { -6613, 10, -4 }, { 20871, 10, -4 }, { -16985, 10, -4 }, { 633, 10, -3 }, { -1473, 10, -4 }, { -14415, 10, -4 }, { 89, 10, -2 }, { 1279, 10, -4 }, { 11106, 10, -4 }, { 6384, 10, -4 }, { 17742, 10, -4 }, { -1497, 10, -3 }, { 25651, 10, -4 }, { 23497, 10, -4 }, { 17217, 10, -4 }, { 557, 10, -3 }, { -3586, 10, -4 }, { -10468, 10, -4 }, { -16951, 10, -4 }, { -20035, 10, -4 }, { -12768, 10, -4 }, { 31778, 10, -4 }, { 18056, 10, -4 }, { 1697, 10, -3 }, { -12239, 10, -4 }, { -8885, 10, -4 }, { -27115, 10, -4 }, { 14547, 10, -4 }, { -2261, 10, -3 }, { 19054, 10, -4 }, { -81, 10, -2 }, { 12151, 10, -4 }, { 7522, 10, -4 }, { 21077, 10, -4 }, { -606, 10, -4 }, { 7395, 10, -4 }, { 16163, 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 "040F692600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 787108, 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 { 74835, 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 { "10498660 4 18343305847075077692", "10670039 82 18265632038385637420", "10675989 125 17763737694175630632", "10764073 3 10411475234361287161", "11135609 187 18269265777907311841", "12107183 9 18118670034264225426", "12596602 18 17387683032981958984", "12788726 201 17971774395301925402", "13402501 40 18057884852197734544", "13726171 33 18340773727710617216", "13965767 371 17823130125873873134", "14363568 33 17619072071543241841", "14468879 13 18262808371358919856", "14725015 67 18192989554941340378", "14787075 74 18267586806818916405", "14790565 3 17839466588130858225", "20715895 44 18192702341799177300", "20764821 26 17331396987924599580", "21033648 144 18260538992771268518", "21049683 118 17677894522585452641", "21133410 221 16624017317825965816", "21344244 78 15521512247682445225", "22393880 68 18342464708068974366", "22749437 52 18337390444420944062", "22956985 138 16384808787129911946", "23227448 37 18411982433935389589", "23559900 14 18127407839805067982", "392239 28 18268435818278326546", "469060 322 18192736624201397066", "508706 21 18410853291724111132", "5309563 4 17977667837761595883", "6036956 94 17905319976997226300", "7288768 16 18113902623873714379", "9981440 41 18410851075563256194" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59166, 10, -2 }, { 1101, 10, -2 }, { 539, 10, -2 }, { 159, 10, -2 }, { 1505, 10, -2 }, { 21, 10, -2 }, { 5, 10, -2 }, { 591, 10, -2 }, { 92, 10, -2 }, { -519, 10, -2 }, { 1, 10, 0 }, { -71, 10, -2 }, { -32, 10, -2 }, { 224, 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 { 123813, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3388, 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, 136, 62, 264, 51, 102, 272, 262, 101, 100, 46, 71, 103, 198, 94, 152, 110, 84, 246, 209, 244, 250, 199, 224, 85, 229, 43, 261, 138, 222, 36, 73, 187, 237, 258, 89, 268, 233, 76, 196, 137, 91, 148, 249, 107, 8, 144, 141, 31, 217, 27, 64, 90, 126, 190, 40, 32, 263, 238, 58, 171, 33, 108, 30, 52, 270, 99, 180, 216, 231, 205, 67, 157, 271, 215, 127, 239, 68, 223, 158, 122, 213, 128, 47, 56, 60, 274, 24, 235, 77, 269, 257, 154, 81, 129, 234, 114, 131, 227, 255, 226, 22, 26, 202, 214, 236, 242, 66, 201, 206, 19, 245, 251, 194, 174, 207, 123, 98, 48, 204, 212, 23, 143, 65, 179, 104, 14, 166, 177, 115, 10, 139, 189, 53, 266, 49, 95, 146, 197, 105, 203, 25, 219, 149, 134, 119, 38, 191, 185, 150, 133, 220, 218, 221, 211, 168, 37, 61, 248, 181, 17, 243, 163, 70, 225, 254, 111, 200, 28, 192, 44, 173, 247, 259, 72, 208, 230, 106, 9, 252, 155, 78, 265, 34, 241, 113, 18, 140, 57, 83, 42, 59, 12, 96, 147, 88, 193, 6, 176, 5, 175, 130, 120, 145, 172, 132, 75, 267, 159, 13, 188, 55, 21, 256, 184, 232, 162, 29, 210, 165, 167, 92, 54, 151, 156, 39, 153, 2, 79, 35, 93, 4, 87, 97, 161, 125, 260, 86, 16, 169, 195, 82, 45, 142, 3, 112, 183, 240, 253, 164, 186, 41, 80, 20, 117, 15, 273, 178, 7, 74, 11, 228, 124, 116, 118, 135, 170, 50, 160, 121, 63, 109, 69, 182 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "35", "1 -0.45", "10 -0.99", "11 0.44", "12 0.33", "13 0.36", "14 0.23", "15 0.58", "18 0.67", "19 0.66", "2 -0.57", "20 0.57", "21 0.47", "22 -0.14", "23 0.28", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.43", "4 -0.65", "40 0.37", "42 0.5", "46 0.36", "47 0.36", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.57", "7 -0.57", "8 -0.59", "9 -0.65" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 88, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "14", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "3 14 16 17 hydrophobe", "3 29 30 31 hydrophobe", "3 4 6 19 anion", "4 8 11 12 15 rings", "6 22 24 25 26 27 28 rings", "7 1 8 11 12 13 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }