PC-Compounds ::= { { id { id cid 59768290 }, 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 }, element { cl, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 14, 15, 16, 17, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 26, 18, 21, 13, 27, 15, 28, 17, 9, 17, 35, 18, 20, 9, 10, 29, 30, 31, 32, 11, 12, 13, 33, 16, 34, 15, 18, 19, 36, 37, 16, 38, 20, 22, 23, 21, 39, 24, 40, 25, 41, 26, 42, 26, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { -39179, 10, -4 }, { -22386, 10, -4 }, { 14002, 10, -4 }, { 40206, 10, -4 }, { 18176, 10, -4 }, { 8732, 10, -4 }, { -15238, 10, -4 }, { 25257, 10, -4 }, { 20453, 10, -4 }, { 29212, 10, -4 }, { 19717, 10, -4 }, { 4236, 10, -3 }, { 23367, 10, -4 }, { -39136, 10, -4 }, { 36514, 10, -4 }, { 46012, 10, -4 }, { 8185, 10, -4 }, { -25348, 10, -4 }, { -39156, 10, -4 }, { -4283, 10, -4 }, { -6224, 10, -4 }, { -37852, 10, -4 }, { -40474, 10, -4 }, { -3787, 10, -3 }, { -40492, 10, -4 }, { -3919, 10, -3 }, { 797, 10, -4 }, { 53837, 10, -4 }, { 33777, 10, -4 }, { 17411, 10, -4 }, { 17671, 10, -4 }, { 28475, 10, -4 }, { 9661, 10, -4 }, { 49832, 10, -4 }, { 281, 10, -4 }, { -45864, 10, -4 }, { -43499, 10, -4 }, { 56393, 10, -4 }, { 774, 10, -4 }, { -36817, 10, -4 }, { -41469, 10, -4 }, { -36832, 10, -4 }, { -41515, 10, -4 }, { 508, 10, -4 }, { -3671, 10, -4 }, { -5315, 10, -4 }, { 54998, 10, -4 }, { 6063, 10, -3 }, { 56432, 10, -4 } }, y { { 42661, 10, -4 }, { -28331, 10, -4 }, { 23566, 10, -4 }, { 23117, 10, -4 }, { -32988, 10, -4 }, { -22085, 10, -4 }, { -20558, 10, -4 }, { -8487, 10, -4 }, { -22434, 10, -4 }, { -57, 10, -4 }, { 7971, 10, -4 }, { -288, 10, -4 }, { 15766, 10, -4 }, { -15375, 10, -4 }, { 15535, 10, -4 }, { 7507, 10, -4 }, { -27438, 10, -4 }, { -20943, 10, -4 }, { -956, 10, -4 }, { -26524, 10, -4 }, { -31338, 10, -4 }, { 8852, 10, -4 }, { 2726, 10, -4 }, { 22339, 10, -4 }, { 16213, 10, -4 }, { 2602, 10, -3 }, { 23225, 10, -4 }, { 22305, 10, -4 }, { -9365, 10, -4 }, { -3294, 10, -4 }, { -28005, 10, -4 }, { -27985, 10, -4 }, { 7768, 10, -4 }, { -6523, 10, -4 }, { -17988, 10, -4 }, { -16782, 10, -4 }, { -21417, 10, -4 }, { 6823, 10, -4 }, { -36322, 10, -4 }, { 6114, 10, -4 }, { -4805, 10, -4 }, { 29872, 10, -4 }, { 18935, 10, -4 }, { 27028, 10, -4 }, { 13262, 10, -4 }, { 29995, 10, -4 }, { 28959, 10, -4 }, { 25963, 10, -4 }, { 12221, 10, -4 } }, z { { -10216, 10, -4 }, { 23216, 10, -4 }, { 8353, 10, -4 }, { 17615, 10, -4 }, { 3631, 10, -4 }, { -14524, 10, -4 }, { -379, 10, -4 }, { -26907, 10, -4 }, { -22973, 10, -4 }, { -15032, 10, -4 }, { -8711, 10, -4 }, { -10378, 10, -4 }, { 2264, 10, -4 }, { 5086, 10, -4 }, { 6918, 10, -4 }, { 597, 10, -4 }, { -1512, 10, -4 }, { 8013, 10, -4 }, { 1279, 10, -4 }, { 5553, 10, -4 }, { 1833, 10, -3 }, { 11113, 10, -4 }, { -12109, 10, -4 }, { 7559, 10, -4 }, { -15665, 10, -4 }, { -5831, 10, -4 }, { 2972, 10, -4 }, { 21738, 10, -4 }, { -33766, 10, -4 }, { -32566, 10, -4 }, { -31982, 10, -4 }, { -17994, 10, -4 }, { -12776, 10, -4 }, { -15217, 10, -4 }, { -18406, 10, -4 }, { 13651, 10, -4 }, { -2981, 10, -4 }, { 3659, 10, -4 }, { 24892, 10, -4 }, { 2158, 10, -3 }, { -19882, 10, -4 }, { 15326, 10, -4 }, { -26139, 10, -4 }, { -7296, 10, -4 }, { 3863, 10, -4 }, { 903, 10, -3 }, { 30357, 10, -4 }, { 13963, 10, -4 }, { 25138, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038FFDE200000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 712692, 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 { 40602, 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 { "10439779 11 17179385700053897921", "10675989 125 17832418696705343261", "108634 29 18411429418293915478", "1100329 8 17831299398141421155", "11725454 13 18201439250335674062", "11828532 37 17610056038390527659", "12128747 34 18335421253751416518", "12156800 1 16910258573456128026", "12422481 6 17459729472725990754", "13383661 66 10942683510490267413", "13402501 40 18340494477346765937", "13617811 41 18040726831903260061", "13726171 33 17755899576360173020", "14251757 17 18272101469485605891", "14251764 38 18340773748710088508", "14347329 18 18116739433167775726", "14466204 15 18409727387505963794", "14725015 67 18193546994747126547", "15320295 40 17900510648849305855", "15322687 12 17829331281403134845", "17093844 170 18337395929041888228", "20511986 3 15122968251730538131", "20764821 26 18120111716844820221", "21033648 144 17701547435855672486", "21591340 35 17831297199250170849", "22122407 14 17474970722860206177", "238918 7 18343017835052439466", "3187 122 17899995016735155235", "3298306 158 18337105679557715921", "3886686 26 17823119190518834642", "469060 322 17970935421323128539", "50677037 204 15029201213014979369", "508706 21 18335152998372371479", "5252454 2 17898874369630922199", "550186 7 18049445043734498864", "5895379 119 17342658859877578419", "7399639 24 18128551533730269695", "9981440 41 18334570283001118819" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55438, 10, -2 }, { 1045, 10, -2 }, { 508, 10, -2 }, { 225, 10, -2 }, { 171, 10, -2 }, { 33, 10, -2 }, { 29, 10, -2 }, { -881, 10, -2 }, { -104, 10, -2 }, { -311, 10, -2 }, { -137, 10, -2 }, { 18, 10, -1 }, { 57, 10, -2 }, { 417, 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 { 1159378, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3173, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 93, 105, 5, 17, 56, 122, 81, 73, 15, 109, 134, 42, 141, 22, 4, 27, 49, 115, 54, 78, 70, 12, 19, 107, 66, 61, 124, 95, 45, 117, 106, 59, 119, 118, 88, 80, 75, 62, 99, 33, 16, 64, 25, 11, 48, 114, 76, 28, 125, 72, 140, 60, 133, 53, 77, 7, 104, 31, 135, 87, 40, 44, 10, 51, 30, 143, 85, 58, 52, 98, 69, 26, 37, 129, 96, 63, 91, 55, 120, 35, 13, 67, 41, 21, 111, 9, 89, 29, 47, 128, 23, 8, 97, 6, 94, 20, 142, 14, 57, 24, 138, 100, 92, 36, 39, 18, 103, 112, 68, 38, 121, 126, 43, 79, 65, 32, 113, 71, 130, 46, 110, 1, 102, 123, 139, 84, 50, 132, 82, 131, 34, 2, 90, 136, 108, 101, 127, 86, 74, 116, 137, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.08", "14 0.32", "15 0.08", "16 -0.15", "17 0.72", "18 0.2", "19 -0.14", "2 -0.08", "20 0.14", "21 -0.11", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "27 0.28", "28 0.28", "3 -0.36", "33 0.15", "34 0.15", "35 0.37", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.73", "7 -0.57", "8 0.14", "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 { 9, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 2 7 18 20 21 rings", "6 10 11 12 13 15 16 rings", "6 19 22 23 24 25 26 rings" } } }, count { heavy-atom 28, 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 2 } } }