PC-Compounds ::= { { id { id cid 57390812 }, 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 }, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 17, 23, 14, 22, 50, 22, 10, 12, 13, 8, 14, 40, 21, 23, 9, 10, 31, 11, 32, 33, 34, 35, 12, 36, 37, 38, 39, 15, 16, 17, 18, 41, 19, 42, 21, 20, 22, 20, 43, 44, 24, 25, 45, 46, 47, 26, 27, 28, 48, 29, 49, 30, 51, 30, 52, 53 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 10, below 31, 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, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 18998, 10, -4 }, { 998, 10, -3 }, { -18815, 10, -4 }, { -3553, 10, -3 }, { -30532, 10, -4 }, { -3331, 10, -4 }, { 42588, 10, -4 }, { -15798, 10, -4 }, { -17883, 10, -4 }, { -27569, 10, -4 }, { -21017, 10, -4 }, { -3277, 10, -3 }, { -36885, 10, -4 }, { 8654, 10, -4 }, { -3082, 10, -3 }, { -49285, 10, -4 }, { 20611, 10, -4 }, { -37155, 10, -4 }, { -55619, 10, -4 }, { -49555, 10, -4 }, { 33814, 10, -4 }, { -30835, 10, -4 }, { 35884, 10, -4 }, { 39272, 10, -4 }, { 41674, 10, -4 }, { 33578, 10, -4 }, { 55362, 10, -4 }, { 39171, 10, -4 }, { 60956, 10, -4 }, { 52859, 10, -4 }, { -15149, 10, -4 }, { -9038, 10, -4 }, { -26243, 10, -4 }, { -25261, 10, -4 }, { -36503, 10, -4 }, { -23257, 10, -4 }, { -12156, 10, -4 }, { -33742, 10, -4 }, { -42034, 10, -4 }, { -3367, 10, -4 }, { -21072, 10, -4 }, { -54372, 10, -4 }, { -65291, 10, -4 }, { -54659, 10, -4 }, { 34618, 10, -4 }, { 5007, 10, -3 }, { 37555, 10, -4 }, { 2292, 10, -3 }, { 61872, 10, -4 }, { -14636, 10, -4 }, { 32886, 10, -4 }, { 71613, 10, -4 }, { 57218, 10, -4 } }, y { { 3193, 10, -4 }, { 38802, 10, -4 }, { -28945, 10, -4 }, { -44092, 10, -4 }, { 11998, 10, -4 }, { 22111, 10, -4 }, { 10832, 10, -4 }, { 29411, 10, -4 }, { 37747, 10, -4 }, { 19918, 10, -4 }, { 28914, 10, -4 }, { 19554, 10, -4 }, { -34, 10, -3 }, { 27531, 10, -4 }, { -10247, 10, -4 }, { -2729, 10, -4 }, { 18848, 10, -4 }, { -22545, 10, -4 }, { -15026, 10, -4 }, { -24935, 10, -4 }, { 21135, 10, -4 }, { -32885, 10, -4 }, { 86, 10, -3 }, { 3345, 10, -3 }, { -11662, 10, -4 }, { -22912, 10, -4 }, { -12511, 10, -4 }, { -35012, 10, -4 }, { -24608, 10, -4 }, { -35859, 10, -4 }, { 36276, 10, -4 }, { 4386, 10, -3 }, { 44675, 10, -4 }, { 13558, 10, -4 }, { 25727, 10, -4 }, { 35183, 10, -4 }, { 22974, 10, -4 }, { 12816, 10, -4 }, { 25376, 10, -4 }, { 12865, 10, -4 }, { -8225, 10, -4 }, { 4812, 10, -4 }, { -16874, 10, -4 }, { -34444, 10, -4 }, { 35384, 10, -4 }, { 32591, 10, -4 }, { 42083, 10, -4 }, { -23003, 10, -4 }, { -3874, 10, -4 }, { -35987, 10, -4 }, { -43793, 10, -4 }, { -25271, 10, -4 }, { -45282, 10, -4 } }, z { { -1067, 10, -4 }, { 11965, 10, -4 }, { 18303, 10, -4 }, { 15502, 10, -4 }, { -6085, 10, -4 }, { 2916, 10, -4 }, { 624, 10, -3 }, { 3501, 10, -4 }, { -9151, 10, -4 }, { 5959, 10, -4 }, { -21196, 10, -4 }, { -18452, 10, -4 }, { -4287, 10, -4 }, { 7267, 10, -4 }, { 3432, 10, -4 }, { -10212, 10, -4 }, { 5747, 10, -4 }, { 5228, 10, -4 }, { -8418, 10, -4 }, { -697, 10, -4 }, { 9009, 10, -4 }, { 13269, 10, -4 }, { 908, 10, -4 }, { 15085, 10, -4 }, { -3348, 10, -4 }, { -492, 10, -3 }, { -589, 10, -3 }, { -9032, 10, -4 }, { -10002, 10, -4 }, { -11573, 10, -4 }, { 12035, 10, -4 }, { -11294, 10, -4 }, { -7557, 10, -4 }, { 14591, 10, -4 }, { 8597, 10, -4 }, { -29901, 10, -4 }, { -23765, 10, -4 }, { -27055, 10, -4 }, { -17645, 10, -4 }, { -1299, 10, -4 }, { 78, 10, -2 }, { -16152, 10, -4 }, { -13, 10, -1 }, { 584, 10, -4 }, { 24801, 10, -4 }, { 16686, 10, -4 }, { 8578, 10, -4 }, { -2852, 10, -4 }, { -4766, 10, -4 }, { 23705, 10, -4 }, { -10199, 10, -4 }, { -11985, 10, -4 }, { -14762, 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 "036BB6DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 843056, 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 { 5588, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10305334 12 17771072584137472121", "10462674 369 17900576602531074758", "10838868 158 18115882969539778378", "11285246 1 17968387800582549090", "11315621 136 18411418385166568756", "11409948 41 17769633611649489367", "117089 54 18343026575137385678", "11828532 37 17969788677761741547", "12107183 9 17987812791492112857", "12202916 173 17685472643970474627", "12645989 146 18272652354755548534", "13402501 40 18265042716636335025", "1361 87 18339923714689636670", "14251757 5 18262524671552472946", "14279260 333 17835518224859461814", "14659021 117 18337389319071187752", "14866123 147 18270124488130168529", "14910302 57 18334005077873076333", "14950920 106 17418095416561978897", "15351339 4 18044930173670183419", "15361156 5 18411703183698763789", "17909252 39 18341900705785248768", "19311894 1 17980763735887360698", "19315958 150 18341049722604320209", "20775530 9 18334575767525966911", "21196832 93 18339371786429821102", "221490 88 18342735192145811344", "22393880 68 18189606160041618396", "23379529 103 18409169938888813704", "23428019 142 18046907078549587630", "23466295 7 18335996297999895089", "23559900 14 18335137639315977077", "23572383 38 18264761228690436811", "25025965 108 16982060797856794014", "395649 100 18052264999651224598", "404807 14 18341619200881670411", "4073 2 18341610366044083560", "437795 96 18267017452321028106", "4394409 98 16817963007793740212", "4403749 210 17261010638244038168", "4435113 14 17825682311205262027", "4461854 278 17039803226956727394", "4573279 150 17900016904310619899", "463206 1 18053390898998014056", "474144 1 17173479178954952091", "484989 97 18342464730139954894", "49967989 163 18121521076494998598", "508706 21 18260829271956727519", "5365585 94 18410857642108724263", "54324442 115 18338804415942831966", "613672 6 18190730028692355833", "6376802 90 18192130617665933244", "6431902 208 18128810859681096990" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58868, 10, -2 }, { 1377, 10, -2 }, { 644, 10, -2 }, { 154, 10, -2 }, { 742, 10, -2 }, { 57, 10, -2 }, { 13, 10, -2 }, { 1308, 10, -2 }, { 355, 10, -2 }, { 0, 10, 0 }, { -139, 10, -2 }, { -74, 10, -2 }, { -14, 10, -2 }, { 531, 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 { 1264513, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3255, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 50, 75, 67, 43, 81, 64, 76, 57, 10, 47, 77, 73, 83, 49, 46, 87, 65, 24, 74, 14, 60, 78, 59, 85, 68, 56, 89, 80, 11, 82, 40, 12, 18, 51, 30, 53, 31, 38, 23, 16, 13, 70, 44, 61, 25, 52, 48, 69, 6, 32, 58, 34, 9, 84, 35, 42, 19, 29, 28, 15, 54, 66, 36, 72, 8, 86, 63, 22, 2, 45, 5, 71, 37, 55, 21, 62, 41, 33, 39, 27, 4, 88, 26, 20, 79, 17, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 0.37", "12 0.37", "13 0.1", "14 0.71", "15 -0.15", "16 -0.15", "17 -0.05", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.05", "22 0.63", "23 0.33", "24 0.18", "25 0.05", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.5", "51 0.15", "52 0.15", "53 0.15", "6 -0.73", "7 -0.57", "8 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 { 72, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "3 3 4 22 anion", "5 1 7 17 21 23 rings", "6 13 15 16 18 19 20 rings", "6 25 26 27 28 29 30 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }