PC-Compounds ::= { { id { id cid 2160308 }, 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 { 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, 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, 1, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28 }, aid2 { 2, 10, 11, 15, 27, 28, 6, 12, 13, 9, 12, 15, 33, 9, 10, 12, 11, 29, 30, 31, 32, 14, 16, 18, 19, 17, 20, 34, 21, 35, 36, 22, 37, 38, 39, 40, 22, 41, 23, 24, 42, 25, 43, 26, 44, 27, 45, 27, 46, 47, 48, 49 }, order { double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 10, bottom 11, below -1, parity any, 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 }, conformers { { x { { 24728, 10, -4 }, { 19239, 10, -4 }, { -9239, 10, -4 }, { -66249, 10, -4 }, { 26622, 10, -4 }, { 36815, 10, -4 }, { 4225, 10, -4 }, { 18999, 10, -4 }, { 31921, 10, -4 }, { 12754, 10, -4 }, { 38336, 10, -4 }, { 15658, 10, -4 }, { 27972, 10, -4 }, { 24131, 10, -4 }, { -7359, 10, -4 }, { 33224, 10, -4 }, { -17906, 10, -4 }, { 25563, 10, -4 }, { 18455, 10, -4 }, { 34659, 10, -4 }, { -30812, 10, -4 }, { 30828, 10, -4 }, { -40821, 10, -4 }, { -32493, 10, -4 }, { -52774, 10, -4 }, { -44446, 10, -4 }, { -54587, 10, -4 }, { -67443, 10, -4 }, { 3273, 10, -4 }, { 11961, 10, -4 }, { 46373, 10, -4 }, { 41777, 10, -4 }, { 4242, 10, -4 }, { 36248, 10, -4 }, { -14176, 10, -4 }, { -19741, 10, -4 }, { 22627, 10, -4 }, { 25515, 10, -4 }, { 16344, 10, -4 }, { 9019, 10, -4 }, { 38756, 10, -4 }, { 31943, 10, -4 }, { -39503, 10, -4 }, { -24635, 10, -4 }, { -60635, 10, -4 }, { -45186, 10, -4 }, { -67045, 10, -4 }, { -6007, 10, -3 }, { -77335, 10, -4 } }, y { { 43465, 10, -4 }, { 46589, 10, -4 }, { 18206, 10, -4 }, { -595, 10, -4 }, { -1967, 10, -4 }, { 5721, 10, -4 }, { -583, 10, -4 }, { 18263, 10, -4 }, { 17997, 10, -4 }, { 31325, 10, -4 }, { 30765, 10, -4 }, { 5139, 10, -4 }, { -15864, 10, -4 }, { -23337, 10, -4 }, { 6087, 10, -4 }, { -22036, 10, -4 }, { -3816, 10, -4 }, { -3721, 10, -3 }, { -16916, 10, -4 }, { -35909, 10, -4 }, { -2953, 10, -4 }, { -43495, 10, -4 }, { 5599, 10, -4 }, { -10732, 10, -4 }, { 639, 10, -3 }, { -994, 10, -3 }, { -1381, 10, -4 }, { -8811, 10, -4 }, { 32586, 10, -4 }, { 34081, 10, -4 }, { 33214, 10, -4 }, { 31509, 10, -4 }, { -10741, 10, -4 }, { -16246, 10, -4 }, { -14125, 10, -4 }, { -1776, 10, -4 }, { -4328, 10, -3 }, { -969, 10, -3 }, { -24278, 10, -4 }, { -11868, 10, -4 }, { -40804, 10, -4 }, { -54297, 10, -4 }, { 11705, 10, -4 }, { -17408, 10, -4 }, { 13081, 10, -4 }, { -16242, 10, -4 }, { -19456, 10, -4 }, { -6092, 10, -4 }, { -692, 10, -3 } }, z { { -3475, 10, -4 }, { -17102, 10, -4 }, { 13898, 10, -4 }, { -10553, 10, -4 }, { 11, 10, -3 }, { -437, 10, -3 }, { 9204, 10, -4 }, { 2395, 10, -4 }, { -2879, 10, -4 }, { 4419, 10, -4 }, { -6025, 10, -4 }, { 43, 10, -2 }, { 124, 10, -4 }, { -10936, 10, -4 }, { 13649, 10, -4 }, { 11408, 10, -4 }, { 18356, 10, -4 }, { -1071, 10, -3 }, { -23186, 10, -4 }, { 11634, 10, -4 }, { 10635, 10, -4 }, { 575, 10, -4 }, { 15008, 10, -4 }, { -728, 10, -4 }, { 7862, 10, -4 }, { -7875, 10, -4 }, { -3581, 10, -4 }, { -22156, 10, -4 }, { -843, 10, -4 }, { 14959, 10, -4 }, { 96, 10, -3 }, { -16364, 10, -4 }, { 9585, 10, -4 }, { 20099, 10, -4 }, { 18047, 10, -4 }, { 28986, 10, -4 }, { -19233, 10, -4 }, { -27403, 10, -4 }, { -3102, 10, -3 }, { -20871, 10, -4 }, { 20421, 10, -4 }, { 753, 10, -4 }, { 23895, 10, -4 }, { -4153, 10, -4 }, { 11252, 10, -4 }, { -16672, 10, -4 }, { -19607, 10, -4 }, { -29787, 10, -4 }, { -26453, 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 "0020F6B400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1031771, 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 { 45911, 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 { "10622 236 18059847325955967175", "10693767 8 18059307474362901758", "11069576 57 18202281394421478823", "11135609 149 18121192334611053447", "12107183 9 17983025449182021201", "12160290 23 17113570029279399200", "12553582 1 17977977616710216906", "13083527 12 18339074870839705962", "13150687 139 17915472799244160580", "14114206 34 17393079182141955002", "14347332 77 17917981764819645907", "1454969 45 18340488877411525786", "14675020 138 17985533683748787144", "15183329 4 17917991660361219785", "15250474 111 18131063857928236255", "15484559 13 18055642960436121716", "15842332 3 17844834536661131257", "16989378 47 17487927569100816302", "16989713 51 17478057051809794134", "17134984 74 18058154206871921919", "17138139 8 17199377436776085175", "17818456 19 17414173321247450145", "17980427 26 16520447724730840544", "1813 80 18198061387173994675", "18681886 176 17346601898033190504", "20626108 58 18129093429342114363", "20645477 70 18338812181269115899", "20721686 124 18188759669417099994", "21133410 58 18265318540086002727", "21304303 282 17334476698640476344", "21860390 5 18409737261488214254", "21968339 14 18337943588574391777", "23559900 14 18408889563597700896", "238 59 18266760136750973034", "25222932 49 15194697087897661359", "3004659 81 18060139804306385599", "376196 1 17753047481862600640", "4058900 60 18191599746569278140", "46194498 28 18334848433883515021", "474144 1 18060127782587566191", "5223283 242 18115866296750794469", "57527293 21 17694795025933738850", "57527573 199 15683878899008690210", "59025328 239 18267019466506949258", "59682541 52 18339907282904293901" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 1224, 10, -2 }, { 557, 10, -2 }, { 178, 10, -2 }, { 2706, 10, -2 }, { 182, 10, -2 }, { 45, 10, -2 }, { -32, 10, -1 }, { 426, 10, -2 }, { -1159, 10, -2 }, { 153, 10, -2 }, { 127, 10, -2 }, { -42, 10, -2 }, { -19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1180579, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3049, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 75, 99, 117, 90, 72, 55, 27, 148, 130, 54, 10, 141, 126, 52, 63, 77, 60, 137, 133, 110, 74, 89, 121, 135, 105, 103, 45, 109, 9, 152, 128, 42, 120, 150, 11, 82, 138, 67, 16, 76, 102, 116, 113, 147, 15, 18, 125, 61, 149, 97, 119, 43, 146, 53, 85, 134, 88, 39, 58, 73, 144, 49, 95, 80, 151, 123, 87, 64, 94, 84, 44, 100, 51, 129, 136, 106, 31, 132, 69, 46, 56, 104, 91, 22, 78, 14, 127, 28, 108, 143, 29, 86, 101, 62, 122, 25, 71, 145, 124, 26, 59, 23, 57, 93, 24, 142, 20, 19, 17, 115, 47, 81, 50, 96, 70, 8, 21, 66, 36, 112, 114, 30, 13, 65, 5, 118, 111, 12, 35, 139, 1, 48, 107, 6, 140, 131, 68, 40, 79, 98, 7, 2, 92, 34, 32, 4, 83, 33, 41, 37, 38 } } } } }, 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 0.11", "10 0.37", "11 0.37", "12 -0.09", "13 -0.02", "14 -0.14", "15 0.57", "16 -0.15", "17 0.2", "18 -0.15", "19 0.14", "2 -0.5", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 0.28", "3 -0.57", "33 0.37", "34 0.15", "37 0.15", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.59", "6 -0.71", "7 -0.49", "8 -0.18", "9 0.11" } }, { 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 { 64, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "5 1 8 9 10 11 rings", "5 5 6 8 9 12 rings", "6 13 14 16 18 20 22 rings", "6 21 23 24 25 26 27 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }