PC-Compounds ::= { { id { id cid 3155218 }, 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 }, element { s, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 16, 9, 19, 10, 29, 24, 13, 16, 24, 25, 43, 28, 11, 14, 15, 10, 17, 11, 33, 13, 20, 21, 17, 34, 18, 35, 18, 36, 28, 24, 37, 38, 22, 39, 23, 40, 23, 41, 42, 26, 27, 30, 44, 31, 45, 46, 47, 48, 32, 49, 32, 50, 51 }, order { single, single, single, single, single, single, double, single, double, single, single, single, triple, double, single, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 15, ltop 8, lbottom 35, right 18, rtop 16, rbottom 28, parity any, type planar } }, 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 }, conformers { { x { { 56104, 10, -4 }, { -27833, 10, -4 }, { -14317, 10, -4 }, { -52079, 10, -4 }, { 55968, 10, -4 }, { -5757, 10, -3 }, { 20764, 10, -4 }, { 1309, 10, -3 }, { -14356, 10, -4 }, { -7572, 10, -4 }, { 6232, 10, -4 }, { 71365, 10, -4 }, { 69266, 10, -4 }, { 6464, 10, -4 }, { 27641, 10, -4 }, { 48236, 10, -4 }, { -7338, 10, -4 }, { 34107, 10, -4 }, { -35715, 10, -4 }, { 84266, 10, -4 }, { 80492, 10, -4 }, { 95202, 10, -4 }, { 93364, 10, -4 }, { -49374, 10, -4 }, { -70931, 10, -4 }, { -7756, 10, -3 }, { -77098, 10, -4 }, { 26619, 10, -4 }, { -1936, 10, -3 }, { -90729, 10, -4 }, { -90267, 10, -4 }, { -97081, 10, -4 }, { 11472, 10, -4 }, { 11823, 10, -4 }, { 33308, 10, -4 }, { -12477, 10, -4 }, { -3686, 10, -3 }, { -31126, 10, -4 }, { 85778, 10, -4 }, { 7917, 10, -3 }, { 105274, 10, -4 }, { 10199, 10, -3 }, { -53653, 10, -4 }, { -72704, 10, -4 }, { -72499, 10, -4 }, { -26406, 10, -4 }, { -24625, 10, -4 }, { -11144, 10, -4 }, { -96037, 10, -4 }, { -95227, 10, -4 }, { -107334, 10, -4 } }, y { { 19247, 10, -4 }, { -14005, 10, -4 }, { -21942, 10, -4 }, { -1516, 10, -3 }, { -6503, 10, -4 }, { 6586, 10, -4 }, { 23929, 10, -4 }, { -8766, 10, -4 }, { -12306, 10, -4 }, { -16292, 10, -4 }, { -14512, 10, -4 }, { 11254, 10, -4 }, { -2549, 10, -4 }, { -4758, 10, -4 }, { -6879, 10, -4 }, { 4078, 10, -4 }, { -6538, 10, -4 }, { 3923, 10, -4 }, { -2275, 10, -4 }, { 16797, 10, -4 }, { -11083, 10, -4 }, { 813, 10, -3 }, { -5633, 10, -4 }, { -4512, 10, -4 }, { 8138, 10, -4 }, { 20033, 10, -4 }, { -2264, 10, -4 }, { 14956, 10, -4 }, { -13123, 10, -4 }, { 21568, 10, -4 }, { -728, 10, -4 }, { 11188, 10, -4 }, { -17651, 10, -4 }, { -27, 10, -3 }, { -15237, 10, -4 }, { -3458, 10, -4 }, { -413, 10, -4 }, { 6438, 10, -4 }, { 27533, 10, -4 }, { -21849, 10, -4 }, { 12216, 10, -4 }, { -12219, 10, -4 }, { 14615, 10, -4 }, { 28182, 10, -4 }, { -11761, 10, -4 }, { -596, 10, -3 }, { -19098, 10, -4 }, { -7806, 10, -4 }, { 30845, 10, -4 }, { -8802, 10, -4 }, { 12383, 10, -4 } }, z { { 332, 10, -4 }, { 8851, 10, -4 }, { -14103, 10, -4 }, { -814, 10, -4 }, { -1127, 10, -4 }, { 6267, 10, -4 }, { -10106, 10, -4 }, { 5962, 10, -4 }, { 7816, 10, -4 }, { -3702, 10, -4 }, { -4635, 10, -4 }, { -376, 10, -4 }, { -1125, 10, -4 }, { 17468, 10, -4 }, { 4981, 10, -4 }, { -396, 10, -4 }, { 184, 10, -2 }, { -163, 10, -4 }, { 10776, 10, -4 }, { -276, 10, -4 }, { -1797, 10, -4 }, { -949, 10, -4 }, { -1701, 10, -4 }, { 4659, 10, -4 }, { 1872, 10, -4 }, { 441, 10, -3 }, { -4882, 10, -4 }, { -5645, 10, -4 }, { -24113, 10, -4 }, { 75, 10, -4 }, { -9219, 10, -4 }, { -674, 10, -3 }, { -13631, 10, -4 }, { 25791, 10, -4 }, { 907, 10, -3 }, { 27465, 10, -4 }, { 21508, 10, -4 }, { 5934, 10, -4 }, { 309, 10, -4 }, { -2386, 10, -4 }, { -885, 10, -4 }, { -2219, 10, -4 }, { 11146, 10, -4 }, { 9708, 10, -4 }, { -7182, 10, -4 }, { -19776, 10, -4 }, { -31605, 10, -4 }, { -29016, 10, -4 }, { 2004, 10, -4 }, { -14529, 10, -4 }, { -10117, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0030251200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1073731, 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 { 50835, 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 14562529574909874115", "10076449 9 12175622880104179531", "10162869 55 14836403640870523576", "10190206 1 16773803567791586291", "10625338 86 16732977622683390125", "106641 1 11458427937938204090", "10904742 90 18413387635644859175", "11061554 47 18260541226002314196", "11135609 99 9511165361930937993", "11409948 35 17313659332013498362", "12664476 115 18113896061876173908", "13383668 1 15338565934530869460", "13540713 4 14564189755484350499", "14117953 113 17989216945471453524", "14150022 121 14779537955854318671", "14344974 52 18410009971027296507", "14428016 86 18409171000357516409", "15247644 1 14261352453362255372", "15301273 46 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170 17988077911639971024", "4874694 18 16845574223997671102", "57303763 39 10881985877528106384", "57527306 92 18334011692217722233", "57527452 28 10519985976170797273", "5937810 71 18129948859197446345", "59682541 35 11314311663420050204", "6009941 240 18041003972302654226", "6081469 158 17489590052552624296", "636775 8 16343415194876292071", "6691757 9 16701751539277769791", "9663363 56 18408323286358128778", "99344 41 18342459244285621879" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62984, 10, -2 }, { 3498, 10, -2 }, { 209, 10, -2 }, { 127, 10, -2 }, { 1373, 10, -2 }, { 6, 10, -1 }, { 14, 10, -2 }, { 1749, 10, -2 }, { 498, 10, -2 }, { 7, 10, -1 }, { 38, 10, -2 }, { 115, 10, -2 }, { -47, 10, -2 }, { -48, 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 { 1365221, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 344, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 67, 217, 124, 100, 41, 164, 173, 119, 246, 236, 162, 134, 5, 233, 17, 84, 194, 203, 231, 86, 125, 228, 135, 210, 230, 180, 220, 27, 191, 195, 26, 189, 213, 73, 131, 111, 110, 193, 176, 235, 101, 104, 138, 74, 196, 167, 128, 149, 136, 132, 143, 218, 52, 186, 16, 229, 120, 158, 94, 147, 31, 192, 81, 13, 178, 215, 244, 54, 153, 28, 212, 127, 170, 161, 248, 237, 190, 59, 175, 88, 140, 242, 118, 165, 37, 226, 122, 21, 245, 239, 62, 181, 51, 48, 121, 144, 174, 202, 117, 172, 29, 109, 68, 78, 92, 227, 130, 179, 142, 211, 23, 102, 222, 82, 200, 219, 155, 115, 60, 50, 171, 225, 133, 9, 35, 168, 44, 187, 145, 154, 238, 205, 38, 184, 10, 36, 80, 89, 156, 166, 7, 99, 150, 114, 103, 34, 160, 97, 61, 129, 107, 185, 201, 8, 56, 232, 55, 206, 33, 69, 137, 76, 113, 19, 3, 208, 243, 177, 106, 98, 14, 214, 241, 49, 116, 66, 79, 105, 223, 141, 198, 247, 83, 95, 112, 221, 152, 42, 96, 197, 12, 4, 224, 188, 15, 199, 209, 11, 240, 72, 183, 20, 169, 207, 25, 64, 30, 108, 47, 45, 123, 139, 43, 91, 39, 24, 90, 159, 70, 6, 93, 157, 75, 148, 182, 204, 146, 53, 126, 65, 58, 234, 18, 57, 71, 40, 22, 46, 2, 151, 63, 216, 77, 32, 85, 163, 87 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.08", "10 0.08", "11 -0.15", "12 0.04", "13 0.23", "14 -0.15", "15 -0.18", "16 0.33", "17 -0.15", "18 0.11", "19 0.34", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.57", "25 0.12", "26 -0.15", "27 -0.15", "28 0.49", "29 0.28", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.55", "7 -0.56", "8 0.03", "9 0.08" } }, { 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 { 8, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 1 5 12 13 16 rings", "6 12 13 20 21 22 23 rings", "6 25 26 27 30 31 32 rings", "6 8 9 10 11 14 17 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }