PC-Compounds ::= { { id { id cid 58808395 }, 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, 59, 60, 61, 62, 63 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 14, 15, 32, 33, 9, 15, 44, 14, 16, 45, 18, 24, 52, 23, 29, 9, 10, 14, 34, 11, 35, 12, 36, 37, 13, 38, 39, 13, 40, 41, 42, 43, 17, 18, 46, 47, 19, 20, 48, 49, 21, 50, 22, 51, 23, 25, 23, 53, 26, 27, 28, 54, 30, 55, 31, 56, 29, 57, 58, 32, 59, 32, 60, 61, 62, 63 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 11, bottom 8, below 35, parity counterclockwise, 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, 59, 60, 61, 62, 63 }, conformers { { x { { 395, 10, -2 }, { 5961, 10, -4 }, { -43051, 10, -4 }, { 19814, 10, -4 }, { 36256, 10, -4 }, { 10306, 10, -4 }, { -37614, 10, -4 }, { 4358, 10, -3 }, { 32336, 10, -4 }, { 48028, 10, -4 }, { 36421, 10, -4 }, { 52188, 10, -4 }, { 41213, 10, -4 }, { 39543, 10, -4 }, { 7543, 10, -4 }, { 32247, 10, -4 }, { -4376, 10, -4 }, { 17203, 10, -4 }, { -16435, 10, -4 }, { -3558, 10, -4 }, { -27735, 10, -4 }, { -14794, 10, -4 }, { -26978, 10, -4 }, { -3044, 10, -4 }, { -39999, 10, -4 }, { -10593, 10, -4 }, { -8937, 10, -4 }, { -50974, 10, -4 }, { -49266, 10, -4 }, { -24037, 10, -4 }, { -22382, 10, -4 }, { -29931, 10, -4 }, { -48437, 10, -4 }, { 52275, 10, -4 }, { 30553, 10, -4 }, { 40032, 10, -4 }, { 56502, 10, -4 }, { 28102, 10, -4 }, { 44557, 10, -4 }, { 61268, 10, -4 }, { 54722, 10, -4 }, { 32742, 10, -4 }, { 4491, 10, -3 }, { 20263, 10, -4 }, { 3708, 10, -3 }, { 37393, 10, -4 }, { 35673, 10, -4 }, { 14597, 10, -4 }, { 14498, 10, -4 }, { -17162, 10, -4 }, { 5524, 10, -4 }, { 15367, 10, -4 }, { -13919, 10, -4 }, { -41068, 10, -4 }, { -6534, 10, -4 }, { -3156, 10, -4 }, { -60531, 10, -4 }, { -57493, 10, -4 }, { -2988, 10, -3 }, { -2632, 10, -3 }, { -58958, 10, -4 }, { -48223, 10, -4 }, { -43526, 10, -4 } }, y { { 3687, 10, -4 }, { -6, 10, -3 }, { 17753, 10, -4 }, { -9781, 10, -4 }, { 1844, 10, -3 }, { 31009, 10, -4 }, { -23776, 10, -4 }, { -3911, 10, -4 }, { -6253, 10, -4 }, { -16879, 10, -4 }, { -16964, 10, -4 }, { -27352, 10, -4 }, { -29905, 10, -4 }, { 6261, 10, -4 }, { -6318, 10, -4 }, { 29968, 10, -4 }, { -10911, 10, -4 }, { 30499, 10, -4 }, { -13142, 10, -4 }, { -13004, 10, -4 }, { -17479, 10, -4 }, { -17316, 10, -4 }, { -19622, 10, -4 }, { 2768, 10, -3 }, { -19799, 10, -4 }, { 23555, 10, -4 }, { 28465, 10, -4 }, { -24079, 10, -4 }, { -25901, 10, -4 }, { 20217, 10, -4 }, { 25129, 10, -4 }, { 21006, 10, -4 }, { 18784, 10, -4 }, { 211, 10, -4 }, { 2933, 10, -4 }, { -20972, 10, -4 }, { -14915, 10, -4 }, { -19235, 10, -4 }, { -13011, 10, -4 }, { -23974, 10, -4 }, { -36724, 10, -4 }, { -34873, 10, -4 }, { -36794, 10, -4 }, { -15927, 10, -4 }, { 19702, 10, -4 }, { 29746, 10, -4 }, { 38828, 10, -4 }, { 39256, 10, -4 }, { 21486, 10, -4 }, { -11558, 10, -4 }, { -11092, 10, -4 }, { 34327, 10, -4 }, { -18807, 10, -4 }, { -18265, 10, -4 }, { 22914, 10, -4 }, { 31652, 10, -4 }, { -25912, 10, -4 }, { -29232, 10, -4 }, { 17025, 10, -4 }, { 25951, 10, -4 }, { 15807, 10, -4 }, { 29111, 10, -4 }, { 11841, 10, -4 } }, z { { -2171, 10, -3 }, { 20283, 10, -4 }, { 5285, 10, -4 }, { 4435, 10, -4 }, { -3995, 10, -4 }, { -1216, 10, -4 }, { -19366, 10, -4 }, { 561, 10, -4 }, { 10778, 10, -4 }, { -6235, 10, -4 }, { 20972, 10, -4 }, { 4065, 10, -4 }, { 14359, 10, -4 }, { -97, 10, -2 }, { 9833, 10, -4 }, { -11731, 10, -4 }, { 2249, 10, -4 }, { -13895, 10, -4 }, { 8832, 10, -4 }, { -11462, 10, -4 }, { 1695, 10, -4 }, { -18555, 10, -4 }, { -12227, 10, -4 }, { 414, 10, -4 }, { 8069, 10, -4 }, { -10567, 10, -4 }, { 13032, 10, -4 }, { 741, 10, -4 }, { -12832, 10, -4 }, { -8929, 10, -4 }, { 14669, 10, -4 }, { 3689, 10, -4 }, { 18459, 10, -4 }, { 5885, 10, -4 }, { 16494, 10, -4 }, { -12537, 10, -4 }, { -12926, 10, -4 }, { 27746, 10, -4 }, { 27191, 10, -4 }, { 9213, 10, -4 }, { -102, 10, -3 }, { 9474, 10, -4 }, { 22039, 10, -4 }, { -3619, 10, -4 }, { 6041, 10, -4 }, { -21398, 10, -4 }, { -6273, 10, -4 }, { -19937, 10, -4 }, { -19519, 10, -4 }, { 19577, 10, -4 }, { -17104, 10, -4 }, { 6923, 10, -4 }, { -29303, 10, -4 }, { 18783, 10, -4 }, { -20609, 10, -4 }, { 2167, 10, -3 }, { 5508, 10, -4 }, { -19073, 10, -4 }, { -17517, 10, -4 }, { 24741, 10, -4 }, { 17887, 10, -4 }, { 22099, 10, -4 }, { 25362, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0381584B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 899581, 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 { 60931, 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 { "10675989 125 17904203972583919549", "1100329 8 18337392643444686753", "11513181 2 18270695241506189766", "11578080 2 17846204588595464936", "12107698 1 18269847561460410780", "12422481 6 18125752095779120625", "12788726 201 18270687578936185071", "13165053 137 15305882611117216202", "13583140 156 17459759107583673233", "14117953 113 17832423094835945565", "15297060 5 17774171084438035273", "1813 80 18200868595020876839", "20764821 26 18272103655544786967", "2132832 1 18335688452003062842", "2818148 4 18334857216432375280", "312423 11 18334011688038766946", "345986 75 18200594812345943369", "460360 51 18337380617272351477", "469060 322 17530964734655362892", "56633871 153 18193557761940142730", "6287921 2 17482007631035712785", "7164475 11 18411415103510861106", "7471813 234 18337661010355107790" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64159, 10, -2 }, { 1087, 10, -2 }, { 475, 10, -2 }, { 194, 10, -2 }, { 248, 10, -2 }, { 203, 10, -2 }, { 1, 10, -2 }, { -708, 10, -2 }, { 32, 10, -2 }, { -113, 10, -2 }, { -37, 10, -2 }, { -6, 10, -2 }, { -16, 10, -2 }, { -376, 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 { 1378781, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3512, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 118, 6, 136, 19, 171, 81, 76, 88, 40, 173, 106, 7, 39, 34, 35, 141, 38, 83, 115, 133, 65, 15, 82, 120, 45, 59, 67, 157, 100, 68, 95, 42, 3, 137, 21, 119, 108, 162, 44, 113, 2, 164, 12, 139, 66, 151, 52, 47, 53, 56, 112, 11, 98, 109, 49, 13, 31, 16, 25, 142, 5, 161, 168, 41, 143, 23, 30, 150, 57, 104, 4, 125, 102, 91, 103, 20, 134, 60, 93, 46, 163, 55, 111, 156, 17, 50, 135, 18, 69, 75, 116, 37, 24, 123, 79, 58, 73, 94, 22, 132, 158, 107, 74, 26, 8, 129, 86, 62, 130, 48, 117, 124, 51, 140, 92, 61, 99, 165, 169, 131, 121, 87, 14, 147, 170, 84, 167, 54, 152, 78, 126, 127, 96, 144, 63, 80, 36, 85, 32, 138, 28, 72, 90, 146, 101, 105, 27, 97, 77, 122, 43, 114, 9, 71, 29, 159, 160, 154, 89, 148, 70, 155, 145, 149, 166, 10, 64, 172, 128, 153, 110, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.57", "14 0.57", "15 0.54", "16 0.3", "17 0.09", "18 0.37", "19 -0.15", "2 -0.57", "20 -0.15", "22 -0.15", "23 0.31", "24 0.1", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.08", "33 0.28", "4 -0.73", "44 0.37", "45 0.37", "5 -0.73", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.87", "60 0.15", "7 -0.62", "8 0.06", "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 { 112, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 acceptor", "6 17 19 20 21 22 23 rings", "6 24 26 27 30 31 32 rings", "6 7 21 23 25 28 29 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }