PC-Compounds ::= { { id { id cid 46046085 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 11, 26, 11, 12, 13, 26, 27, 55, 28, 31, 7, 8, 11, 33, 9, 34, 35, 10, 36, 37, 10, 38, 39, 40, 41, 14, 42, 43, 15, 16, 20, 21, 18, 44, 19, 45, 18, 19, 22, 46, 47, 23, 48, 24, 49, 26, 50, 51, 25, 52, 25, 53, 54, 28, 56, 57, 29, 30, 58, 32, 59, 32, 60, 61 }, order { double, double, 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, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -3389, 10, -3 }, { 36608, 10, -4 }, { -27003, 10, -4 }, { 45755, 10, -4 }, { 52598, 10, -4 }, { -45274, 10, -4 }, { -48169, 10, -4 }, { -58492, 10, -4 }, { -60836, 10, -4 }, { -68885, 10, -4 }, { -3478, 10, -3 }, { -32202, 10, -4 }, { -13799, 10, -4 }, { -23675, 10, -4 }, { -8919, 10, -4 }, { -5973, 10, -4 }, { 11616, 10, -4 }, { 3789, 10, -4 }, { 6735, 10, -4 }, { -22757, 10, -4 }, { -16664, 10, -4 }, { 25202, 10, -4 }, { -14828, 10, -4 }, { -8735, 10, -4 }, { -7818, 10, -4 }, { 36295, 10, -4 }, { 57244, 10, -4 }, { 54245, 10, -4 }, { 53337, 10, -4 }, { 50561, 10, -4 }, { 49911, 10, -4 }, { 48803, 10, -4 }, { -41799, 10, -4 }, { -50261, 10, -4 }, { -40017, 10, -4 }, { -57907, 10, -4 }, { -61542, 10, -4 }, { -66167, 10, -4 }, { -58482, 10, -4 }, { -76742, 10, -4 }, { -73639, 10, -4 }, { -42277, 10, -4 }, { -33251, 10, -4 }, { -1463, 10, -3 }, { -9355, 10, -4 }, { 7467, 10, -4 }, { 12777, 10, -4 }, { -28179, 10, -4 }, { -17313, 10, -4 }, { 25525, 10, -4 }, { 27241, 10, -4 }, { -14116, 10, -4 }, { -3316, 10, -4 }, { -1654, 10, -4 }, { 44606, 10, -4 }, { 60565, 10, -4 }, { 65352, 10, -4 }, { 54727, 10, -4 }, { 49768, 10, -4 }, { 48622, 10, -4 }, { 46629, 10, -4 } }, y { { -24156, 10, -4 }, { 1954, 10, -4 }, { -3559, 10, -4 }, { -16261, 10, -4 }, { 10365, 10, -4 }, { -5086, 10, -4 }, { -13105, 10, -4 }, { -4379, 10, -4 }, { -20916, 10, -4 }, { -11117, 10, -4 }, { -11877, 10, -4 }, { 9107, 10, -4 }, { -7554, 10, -4 }, { 20813, 10, -4 }, { -3087, 10, -4 }, { -1587, 10, -3 }, { -15254, 10, -4 }, { -6937, 10, -4 }, { -19718, 10, -4 }, { 31928, 10, -4 }, { 20571, 10, -4 }, { -19374, 10, -4 }, { 428, 10, -2 }, { 31441, 10, -4 }, { 42556, 10, -4 }, { -9901, 10, -4 }, { -9397, 10, -4 }, { -3052, 10, -4 }, { -11038, 10, -4 }, { -4852, 10, -4 }, { 16025, 10, -4 }, { 8933, 10, -4 }, { 4868, 10, -4 }, { -6158, 10, -4 }, { -1962, 10, -3 }, { -9542, 10, -4 }, { 5952, 10, -4 }, { -24022, 10, -4 }, { -29883, 10, -4 }, { -16042, 10, -4 }, { -367, 10, -3 }, { 11218, 10, -4 }, { 8172, 10, -4 }, { 3177, 10, -4 }, { -19284, 10, -4 }, { -3421, 10, -4 }, { -2613, 10, -3 }, { 32234, 10, -4 }, { 12217, 10, -4 }, { -19861, 10, -4 }, { -29623, 10, -4 }, { 51456, 10, -4 }, { 31277, 10, -4 }, { 51024, 10, -4 }, { -26074, 10, -4 }, { -1779, 10, -4 }, { -16694, 10, -4 }, { -21785, 10, -4 }, { -10762, 10, -4 }, { 26796, 10, -4 }, { 13966, 10, -4 } }, z { { -3737, 10, -4 }, { 2173, 10, -3 }, { 5332, 10, -4 }, { 10619, 10, -4 }, { -815, 10, -3 }, { -11229, 10, -4 }, { -23927, 10, -4 }, { -3498, 10, -4 }, { -20739, 10, -4 }, { -12393, 10, -4 }, { -2967, 10, -4 }, { 10709, 10, -4 }, { 9772, 10, -4 }, { 6753, 10, -4 }, { 22052, 10, -4 }, { 1763, 10, -4 }, { 18314, 10, -4 }, { 26322, 10, -4 }, { 6033, 10, -4 }, { 15131, 10, -4 }, { -5304, 10, -4 }, { 22889, 10, -4 }, { 11452, 10, -4 }, { -8981, 10, -4 }, { -604, 10, -4 }, { 18532, 10, -4 }, { 5192, 10, -4 }, { -808, 10, -3 }, { -19368, 10, -4 }, { -31507, 10, -4 }, { -2013, 10, -3 }, { -31981, 10, -4 }, { -14186, 10, -4 }, { -32166, 10, -4 }, { -27225, 10, -4 }, { 616, 10, -3 }, { -1521, 10, -4 }, { -2977, 10, -3 }, { -14893, 10, -4 }, { -6591, 10, -4 }, { -1889, 10, -3 }, { 7182, 10, -4 }, { 21576, 10, -4 }, { 28811, 10, -4 }, { -7978, 10, -4 }, { 35926, 10, -4 }, { -331, 10, -4 }, { 24543, 10, -4 }, { -12211, 10, -4 }, { 33853, 10, -4 }, { 19549, 10, -4 }, { 17973, 10, -4 }, { -18393, 10, -4 }, { -3474, 10, -4 }, { 8266, 10, -4 }, { 12339, 10, -4 }, { 4175, 10, -4 }, { -18891, 10, -4 }, { -40582, 10, -4 }, { -19961, 10, -4 }, { -41332, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BE9B8500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 967176, 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 { 40598, 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 { "10670039 82 18335988563111863522", "10673678 19 16732693956930726167", "10764073 3 14548748317779497917", "11479125 193 15648766906025183868", "11513181 2 18121786028262496822", "12539747 72 13190329155298596719", "12788726 201 18336822005441406563", "13617811 41 18343577456369738439", "13782708 43 16917349238313244415", "13911987 19 18040998449439188211", "14020679 6 11746940901341902303", "14347332 77 18126264386077035515", "14395042 70 16114064446806033408", "14400156 266 17989203730252930109", "14556957 393 18261386711683178477", "14739800 52 12326171246891407327", "14910302 57 17561080280862117966", "14931854 50 18041572416183781412", "14955137 171 18269261526231729563", "15419009 47 17619642280977863038", "15484559 13 15171322961093125526", "15705408 1 17976513312551724189", "16989378 47 18127115597535218495", "20554085 129 11386354934137893135", "21033648 29 14273461387998772362", "21315763 76 17385443220305809046", "21641784 216 18411412878480490105", "21792964 463 17678744432252819773", "21792965 2 11239708743136177541", "22122407 14 16226327015179024974", "249057 25 18114738218978989610", "3388396 114 18187937200692406772", "3534868 343 18044076987143800563", "3729539 64 17822012051223610997", "46194498 28 17417802972734686088", "513202 73 14620516701430483891", "6086070 43 16009026134641857762", "6371009 1 17894624834704571152", "6608658 132 18334862684226423516", "6700243 42 17774727463307855708" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63186, 10, -2 }, { 1531, 10, -2 }, { 394, 10, -2 }, { 316, 10, -2 }, { 424, 10, -2 }, { 585, 10, -2 }, { -97, 10, -2 }, { -76, 10, -1 }, { -1288, 10, -2 }, { -326, 10, -2 }, { 61, 10, -2 }, { 352, 10, -2 }, { -83, 10, -2 }, { -393, 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 { 1356732, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3477, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 101, 68, 126, 18, 47, 136, 81, 76, 65, 57, 110, 102, 73, 132, 108, 115, 64, 127, 33, 36, 17, 135, 128, 63, 11, 99, 16, 14, 137, 62, 72, 96, 119, 25, 130, 92, 75, 10, 22, 37, 61, 111, 45, 71, 117, 29, 134, 112, 13, 30, 86, 121, 104, 97, 59, 43, 53, 31, 66, 82, 88, 69, 84, 19, 98, 35, 122, 79, 39, 87, 46, 129, 80, 133, 116, 51, 89, 55, 40, 105, 125, 2, 124, 21, 107, 41, 58, 100, 56, 131, 113, 60, 83, 70, 109, 42, 91, 48, 74, 120, 20, 114, 28, 34, 38, 23, 77, 7, 118, 54, 94, 3, 95, 12, 49, 27, 67, 93, 103, 4, 90, 24, 78, 123, 26, 50, 44, 32, 52, 85, 9, 8, 15, 106, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "11 0.57", "12 0.44", "13 0.12", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.2", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.57", "27 0.44", "28 0.17", "29 -0.15", "3 -0.48", "30 -0.15", "31 0.16", "32 -0.15", "4 -0.73", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "58 0.15", "59 0.15", "6 0.06", "60 0.15", "61 0.15" } }, { 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 { 11, 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 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "5 6 7 8 9 10 rings", "6 13 15 16 17 18 19 rings", "6 14 20 21 23 24 25 rings", "6 5 28 29 30 31 32 rings" } } }, count { heavy-atom 32, 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 } } }