PC-Compounds ::= { { id { id cid 83686 }, 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, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23 }, aid2 { 15, 16, 16, 18, 12, 35, 13, 36, 14, 37, 17, 39, 19, 40, 20, 41, 21, 42, 22, 23, 45, 13, 14, 24, 15, 25, 16, 26, 17, 27, 28, 29, 30, 19, 31, 32, 20, 33, 21, 34, 22, 38, 23, 43, 44 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 13, bottom 14, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 12, bottom 15, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 16, bottom 12, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 17, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 14, bottom 2, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 7, top 20, bottom 18, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 8, top 21, bottom 19, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 9, top 20, bottom 22, below 38, parity clockwise, 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 }, conformers { { x { { -23875, 10, -4 }, { -11482, 10, -4 }, { -54226, 10, -4 }, { -43967, 10, -4 }, { -3391, 10, -3 }, { -15364, 10, -4 }, { 848, 10, -3 }, { 28315, 10, -4 }, { 38807, 10, -4 }, { 60405, 10, -4 }, { 64623, 10, -4 }, { -4085, 10, -3 }, { -41048, 10, -4 }, { -35601, 10, -4 }, { -27592, 10, -4 }, { -22424, 10, -4 }, { -28058, 10, -4 }, { 649, 10, -4 }, { 11894, 10, -4 }, { 25456, 10, -4 }, { 37327, 10, -4 }, { 50728, 10, -4 }, { 51711, 10, -4 }, { -34975, 10, -4 }, { -49102, 10, -4 }, { -43127, 10, -4 }, { -19728, 10, -4 }, { -20129, 10, -4 }, { -3046, 10, -3 }, { -35424, 10, -4 }, { 2765, 10, -4 }, { -322, 10, -4 }, { 12386, 10, -4 }, { 24487, 10, -4 }, { -59673, 10, -4 }, { -52507, 10, -4 }, { -30548, 10, -4 }, { 35316, 10, -4 }, { -1589, 10, -3 }, { 8039, 10, -4 }, { 22872, 10, -4 }, { 39949, 10, -4 }, { 49884, 10, -4 }, { 44404, 10, -4 }, { 65774, 10, -4 } }, y { { 7356, 10, -4 }, { -10606, 10, -4 }, { -11757, 10, -4 }, { 13185, 10, -4 }, { -27311, 10, -4 }, { 32751, 10, -4 }, { -4369, 10, -4 }, { -616, 10, -3 }, { -20463, 10, -4 }, { -7142, 10, -4 }, { 19162, 10, -4 }, { -722, 10, -3 }, { 8053, 10, -4 }, { -13281, 10, -4 }, { 13498, 10, -4 }, { -6831, 10, -4 }, { 28555, 10, -4 }, { -4468, 10, -4 }, { -873, 10, -3 }, { -2742, 10, -4 }, { -6319, 10, -4 }, { -148, 10, -4 }, { 14985, 10, -4 }, { -10625, 10, -4 }, { 11282, 10, -4 }, { -118, 10, -2 }, { 1158, 10, -3 }, { -10492, 10, -4 }, { 34026, 10, -4 }, { 31016, 10, -4 }, { -7654, 10, -4 }, { 6439, 10, -4 }, { -19674, 10, -4 }, { 8188, 10, -4 }, { -8915, 10, -4 }, { 9442, 10, -4 }, { -30885, 10, -4 }, { -3283, 10, -4 }, { 4234, 10, -3 }, { 5346, 10, -4 }, { -505, 10, -4 }, { -23353, 10, -4 }, { 18486, 10, -4 }, { 19401, 10, -4 }, { 16673, 10, -4 } }, z { { 12374, 10, -4 }, { 3109, 10, -4 }, { -8085, 10, -4 }, { -17978, 10, -4 }, { 5434, 10, -4 }, { 709, 10, -3 }, { -15248, 10, -4 }, { 15606, 10, -4 }, { -7035, 10, -4 }, { 7, 10, -4 }, { 638, 10, -4 }, { -5881, 10, -4 }, { -5001, 10, -4 }, { 7119, 10, -4 }, { -19, 10, -4 }, { 11444, 10, -4 }, { 2436, 10, -4 }, { 735, 10, -3 }, { -2094, 10, -4 }, { 2074, 10, -4 }, { -6997, 10, -4 }, { -3027, 10, -4 }, { -3313, 10, -4 }, { -14486, 10, -4 }, { 1718, 10, -4 }, { 1497, 10, -3 }, { -7439, 10, -4 }, { 2153, 10, -3 }, { -673, 10, -3 }, { 10156, 10, -4 }, { 17611, 10, -4 }, { 7094, 10, -4 }, { -2297, 10, -4 }, { 1773, 10, -4 }, { -548, 10, -4 }, { -20743, 10, -4 }, { 1383, 10, -3 }, { -17326, 10, -4 }, { 8615, 10, -4 }, { -1516, 10, -3 }, { 21338, 10, -4 }, { 2182, 10, -4 }, { -13504, 10, -4 }, { 3499, 10, -4 }, { 9968, 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 "000146E600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 494559, 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 { 101602, 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 { "10014705 185 18040155102065240605", "10366900 7 18131059412219840291", "10498660 4 18335138665792217632", "10937287 8 17547573678496182617", "11089746 13 17894627033437734406", "11128504 68 15195287560312537360", "11315181 36 17822296803239074102", "12107183 9 17686616845207504714", "12596602 18 17749387113686218848", "12670546 56 18186801353477041650", "13583140 156 18060133232885252854", "14142880 1 17751084618222601941", "14251718 22 18411699915365995782", "14251758 9 14851882526653165898", "14251764 38 18335427884869919388", "14251764 75 17477772277965819001", "14573314 32 18410579448830283134", "14739800 52 18335686274829593504", "15348495 7 11025806435416087366", "15537594 2 12607410970577893812", "15961568 22 18336269028745685220", "16994733 274 15937238995037495797", "17834072 33 18411982481591421358", "17844677 252 18411709759863418582", "1813 80 14189578542024549320", "19489759 90 18113056043017744650", "200 152 16988840562556790267", "20300324 65 18411982434256973761", "20511986 3 17458608017456158442", "21315763 129 18410576189392931112", "21403212 168 10737549606829870175", "21623110 236 18336275629414157909", "23402539 116 18412543198013954399", "235170 7 17775016656483144364", "23557571 272 18273220772565352849", "23559900 14 18411974754523094016", "300161 21 17312812797072469427", "34797466 226 18201449107480095934", "441001 317 18335422356971975040", "445580 37 18262249897542097356", "5104073 3 18114186298401110922", "5283173 99 18259980453164178180", "531348 171 18058449807347274646", "90127 26 18338812126051822986" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40877, 10, -2 }, { 1385, 10, -2 }, { 257, 10, -2 }, { 117, 10, -2 }, { 159, 10, -1 }, { 16, 10, -1 }, { -9, 10, -2 }, { 147, 10, -2 }, { -271, 10, -2 }, { -181, 10, -2 }, { 33, 10, -2 }, { -69, 10, -2 }, { -2, 10, -2 }, { 43, 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 { 8152, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2376, 10, -1 } } } } }, 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, 122, 124, 135, 126, 113, 13, 26, 93, 5, 110, 179, 23, 127, 108, 129, 20, 40, 125, 181, 121, 7, 33, 50, 177, 120, 97, 53, 28, 45, 118, 139, 67, 64, 14, 176, 94, 114, 116, 169, 134, 77, 157, 10, 83, 38, 31, 46, 30, 63, 148, 2, 80, 131, 9, 34, 119, 175, 96, 62, 68, 133, 159, 143, 105, 174, 183, 8, 158, 91, 123, 138, 140, 60, 90, 163, 49, 72, 22, 36, 44, 136, 166, 12, 162, 76, 109, 115, 92, 66, 55, 137, 25, 145, 130, 35, 149, 3, 101, 167, 69, 111, 141, 11, 54, 155, 112, 117, 4, 48, 168, 75, 87, 156, 172, 15, 150, 180, 52, 17, 85, 82, 151, 88, 106, 132, 107, 95, 21, 71, 160, 74, 78, 79, 16, 43, 39, 86, 56, 24, 173, 165, 6, 142, 57, 184, 98, 182, 65, 104, 59, 18, 42, 102, 70, 154, 171, 89, 161, 27, 170, 99, 164, 73, 47, 100, 41, 103, 84, 128, 144, 19, 153, 32, 29, 58, 146, 152, 178, 61, 37, 51, 147, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.56", "10 -0.57", "11 -0.68", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.56", "17 0.28", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.34", "22 0.45", "23 0.34", "3 -0.68", "35 0.4", "36 0.4", "37 0.4", "39 0.4", "4 -0.68", "40 0.4", "41 0.4", "42 0.4", "45 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 92, 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 { "20", "1 1 acceptor", "1 10 acceptor", "1 11 acceptor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 1 12 13 14 15 16 rings" } } }, count { heavy-atom 23, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }