PC-Compounds ::= { { id { id cid 53129319 }, 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 }, element { o, o, o, n, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 30, 30, 30 }, aid2 { 13, 18, 29, 9, 12, 13, 14, 17, 18, 19, 22, 29, 30, 51, 9, 10, 33, 34, 31, 32, 11, 35, 36, 12, 16, 15, 14, 37, 38, 20, 39, 21, 40, 22, 24, 19, 23, 21, 41, 42, 26, 25, 43, 44, 27, 45, 29, 46, 47, 28, 48, 28, 49, 50, 52, 53, 54 }, order { double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -11505, 10, -4 }, { 21464, 10, -4 }, { 67294, 10, -4 }, { -27924, 10, -4 }, { 6061, 10, -4 }, { 26077, 10, -4 }, { 72188, 10, -4 }, { -42637, 10, -4 }, { -30548, 10, -4 }, { -54966, 10, -4 }, { -52539, 10, -4 }, { -39524, 10, -4 }, { -14807, 10, -4 }, { -3903, 10, -4 }, { -38415, 10, -4 }, { -63826, 10, -4 }, { 3909, 10, -4 }, { 18264, 10, -4 }, { 2826, 10, -3 }, { -49715, 10, -4 }, { -62417, 10, -4 }, { 13914, 10, -4 }, { 41293, 10, -4 }, { -8044, 10, -4 }, { 50518, 10, -4 }, { 11845, 10, -4 }, { -9987, 10, -4 }, { -43, 10, -4 }, { 64101, 10, -4 }, { 85612, 10, -4 }, { -31863, 10, -4 }, { -2183, 10, -3 }, { -44052, 10, -4 }, { -41019, 10, -4 }, { -57748, 10, -4 }, { -63308, 10, -4 }, { -7337, 10, -4 }, { -29, 10, -4 }, { -28778, 10, -4 }, { -73822, 10, -4 }, { -48522, 10, -4 }, { -71187, 10, -4 }, { 45938, 10, -4 }, { 39437, 10, -4 }, { -16084, 10, -4 }, { 45959, 10, -4 }, { 52162, 10, -4 }, { 1956, 10, -3 }, { -19265, 10, -4 }, { -153, 10, -3 }, { 68702, 10, -4 }, { 8745, 10, -3 }, { 86878, 10, -4 }, { 9262, 10, -3 } }, y { { 6767, 10, -4 }, { 17217, 10, -4 }, { 9135, 10, -4 }, { 11758, 10, -4 }, { 1099, 10, -4 }, { -17681, 10, -4 }, { 1326, 10, -3 }, { 29627, 10, -4 }, { 20748, 10, -4 }, { 20996, 10, -4 }, { 10025, 10, -4 }, { 5614, 10, -4 }, { 9398, 10, -4 }, { 10451, 10, -4 }, { -5071, 10, -4 }, { 3898, 10, -4 }, { -13071, 10, -4 }, { 5522, 10, -4 }, { -5019, 10, -4 }, { -10999, 10, -4 }, { -6502, 10, -4 }, { -22002, 10, -4 }, { -285, 10, -4 }, { -1815, 10, -3 }, { 4394, 10, -4 }, { -35808, 10, -4 }, { -31916, 10, -4 }, { -40752, 10, -4 }, { 9085, 10, -4 }, { 18262, 10, -4 }, { 14494, 10, -4 }, { 27147, 10, -4 }, { 3647, 10, -3 }, { 35763, 10, -4 }, { 16403, 10, -4 }, { 2734, 10, -3 }, { 8213, 10, -4 }, { 20691, 10, -4 }, { -9288, 10, -4 }, { 726, 10, -3 }, { -19236, 10, -4 }, { -11145, 10, -4 }, { -854, 10, -3 }, { 7708, 10, -4 }, { -11746, 10, -4 }, { 12653, 10, -4 }, { -3775, 10, -4 }, { -4281, 10, -3 }, { -35716, 10, -4 }, { -51462, 10, -4 }, { 12625, 10, -4 }, { 20787, 10, -4 }, { 27133, 10, -4 }, { 1052, 10, -3 } }, z { { -13139, 10, -4 }, { -2341, 10, -4 }, { -16103, 10, -4 }, { 2967, 10, -4 }, { 4851, 10, -4 }, { -3244, 10, -4 }, { 6228, 10, -4 }, { 11998, 10, -4 }, { 1436, 10, -3 }, { 10212, 10, -4 }, { 177, 10, -4 }, { -3175, 10, -4 }, { -1557, 10, -4 }, { 8878, 10, -4 }, { -12254, 10, -4 }, { -5577, 10, -4 }, { 6231, 10, -4 }, { -583, 10, -4 }, { -4588, 10, -4 }, { -17988, 10, -4 }, { -14687, 10, -4 }, { 217, 10, -3 }, { -10397, 10, -4 }, { 11574, 10, -4 }, { 734, 10, -4 }, { 3502, 10, -4 }, { 1285, 10, -3 }, { 8817, 10, -4 }, { -4248, 10, -4 }, { 4335, 10, -4 }, { 23275, 10, -4 }, { 16063, 10, -4 }, { 20436, 10, -4 }, { 3042, 10, -4 }, { 19778, 10, -4 }, { 699, 10, -3 }, { 19014, 10, -4 }, { 8752, 10, -4 }, { -14944, 10, -4 }, { -2917, 10, -4 }, { -24971, 10, -4 }, { -19088, 10, -4 }, { -15928, 10, -4 }, { -17657, 10, -4 }, { 15037, 10, -4 }, { 6323, 10, -4 }, { 7877, 10, -4 }, { 377, 10, -4 }, { 17028, 10, -4 }, { 9808, 10, -4 }, { 15748, 10, -4 }, { -6135, 10, -4 }, { 10586, 10, -4 }, { 7552, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032AB06700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 878746, 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 { 45725, 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 { "10595046 47 18201438038864096685", "10906281 52 18337403690216226774", "11007060 377 18272094923855408736", "11135609 187 18334851693447246049", "11991303 11 17458917044959998050", "12107183 9 17405149522455500705", "12236239 1 18201721704321847933", "12788726 201 17917143893962070203", "12925494 130 18125998519876940600", "13631057 29 18342171211647827759", "13726171 33 17560530482536654353", "14190465 44 18265893752255027640", "14767858 380 18411978078980709991", "14931854 50 18341323436389997799", "18608769 82 18337677529015924659", "18681886 176 17131822192741098885", "20511986 3 18269545049718072485", "20554085 129 18270667728404478114", "21033648 144 17967813817074752855", "21054139 6 18412539925217323847", "21424621 283 18411984641912563600", "23516275 137 17487924257903564151", "23569917 315 18408608033183249138", "24771293 8 18413392051546927348", "4258327 124 17896049909112006348", "4516262 110 18337953373332785869", "484989 97 18119248613229115891", "504843 32 17677061246932290570", "513202 73 10591503688592910756", "5219985 9 10735879465578258418", "5758199 1 18410858750305485560", "6058803 2 17981600464995695147", "6371009 1 18334296478873006124", "6691757 9 18336553802298691298", "9961470 85 18124030393567595880" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57985, 10, -2 }, { 1773, 10, -2 }, { 361, 10, -2 }, { 139, 10, -2 }, { 2327, 10, -2 }, { 352, 10, -2 }, { 21, 10, -2 }, { -144, 10, -1 }, { 455, 10, -2 }, { -33, 10, -2 }, { -194, 10, -2 }, { -12, 10, -1 }, { 9, 10, -2 }, { -174, 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 { 1252054, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3148, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 199, 102, 218, 239, 80, 146, 166, 135, 99, 261, 136, 119, 156, 142, 120, 36, 224, 139, 204, 109, 69, 113, 241, 236, 177, 116, 169, 9, 141, 84, 154, 211, 225, 16, 246, 91, 213, 61, 147, 197, 244, 179, 92, 183, 194, 13, 74, 203, 98, 125, 184, 38, 201, 159, 46, 150, 68, 181, 21, 240, 212, 185, 127, 134, 202, 126, 17, 243, 53, 67, 254, 164, 196, 145, 149, 44, 144, 255, 193, 124, 122, 64, 3, 175, 58, 245, 18, 118, 57, 140, 262, 257, 106, 226, 96, 171, 77, 206, 208, 100, 217, 111, 214, 70, 223, 237, 207, 209, 25, 43, 215, 130, 86, 158, 210, 52, 40, 229, 105, 85, 71, 82, 66, 250, 170, 27, 65, 123, 15, 258, 167, 238, 186, 20, 81, 233, 110, 172, 160, 189, 32, 148, 219, 33, 163, 101, 221, 23, 112, 165, 195, 137, 121, 75, 191, 259, 180, 174, 227, 51, 87, 29, 247, 107, 95, 205, 231, 24, 178, 131, 103, 39, 12, 192, 62, 34, 6, 2, 90, 232, 222, 256, 251, 14, 83, 228, 162, 94, 216, 198, 143, 157, 230, 19, 252, 49, 56, 50, 76, 79, 114, 133, 173, 234, 41, 59, 104, 89, 117, 8, 60, 129, 128, 48, 138, 97, 11, 264, 188, 176, 93, 235, 72, 26, 88, 5, 30, 78, 42, 182, 132, 152, 73, 155, 4, 190, 45, 168, 263, 220, 253, 7, 242, 63, 28, 115, 248, 153, 249, 35, 187, 55, 47, 200, 10, 161, 22, 260, 54, 151, 37, 31, 108 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 0.14", "11 -0.14", "12 0.12", "13 0.57", "14 0.36", "15 -0.15", "16 -0.15", "17 0.12", "18 0.63", "19 0.39", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.18", "23 0.06", "24 -0.15", "25 0.06", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.57", "3 -0.57", "30 0.3", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.37", "6 -0.63", "7 -0.73", "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 { 78, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 acceptor", "1 7 donor", "6 11 12 15 16 20 21 rings", "6 17 22 24 26 27 28 rings", "6 4 8 9 10 11 12 rings", "6 5 6 17 18 19 22 rings" } } }, count { heavy-atom 30, 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 4 } } }