PC-Compounds ::= { { id { id cid 4854642 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 27 }, aid2 { 17, 21, 25, 51, 25, 6, 7, 8, 17, 22, 13, 14, 19, 28, 29, 20, 30, 31, 11, 12, 17, 12, 15, 16, 18, 32, 33, 34, 15, 35, 16, 36, 37, 38, 25, 39, 40, 41, 42, 43, 44, 45, 46, 22, 23, 24, 26, 47, 27, 48, 27, 49, 50 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, 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, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 11, lbottom 17, right 12, rtop 10, rbottom 34, parity any, type planar } }, 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 }, conformers { { x { { 35356, 10, -4 }, { -13187, 10, -4 }, { 4296, 10, -4 }, { -53866, 10, -4 }, { 31055, 10, -4 }, { -39774, 10, -4 }, { -61168, 10, -4 }, { -61227, 10, -4 }, { 1125, 10, -3 }, { -12056, 10, -4 }, { 551, 10, -3 }, { 2634, 10, -4 }, { -32779, 10, -4 }, { -3283, 10, -3 }, { -18842, 10, -4 }, { -18893, 10, -4 }, { 25447, 10, -4 }, { 4025, 10, -4 }, { -61633, 10, -4 }, { -6283, 10, -3 }, { 49067, 10, -4 }, { 44768, 10, -4 }, { 62647, 10, -4 }, { 54425, 10, -4 }, { -1355, 10, -4 }, { 71997, 10, -4 }, { 67962, 10, -4 }, { -57374, 10, -4 }, { -71521, 10, -4 }, { -71284, 10, -4 }, { -56886, 10, -4 }, { -4301, 10, -4 }, { 11431, 10, -4 }, { 6441, 10, -4 }, { -3756, 10, -3 }, { -37653, 10, -4 }, { -13497, 10, -4 }, { -13594, 10, -4 }, { -2657, 10, -4 }, { 13652, 10, -4 }, { -66307, 10, -4 }, { -51697, 10, -4 }, { -67539, 10, -4 }, { -68032, 10, -4 }, { -53253, 10, -4 }, { -6875, 10, -3 }, { 65871, 10, -4 }, { 51382, 10, -4 }, { 8256, 10, -3 }, { 75377, 10, -4 }, { -16544, 10, -4 } }, y { { 8295, 10, -4 }, { 38911, 10, -4 }, { 44637, 10, -4 }, { -7594, 10, -4 }, { -11426, 10, -4 }, { -8146, 10, -4 }, { -892, 10, -3 }, { -5555, 10, -4 }, { 51, 10, -3 }, { -9231, 10, -4 }, { 14431, 10, -4 }, { -9806, 10, -4 }, { -10113, 10, -4 }, { -6725, 10, -4 }, { -1066, 10, -3 }, { -727, 10, -3 }, { -1969, 10, -4 }, { 22623, 10, -4 }, { 4185, 10, -4 }, { -18493, 10, -4 }, { -582, 10, -4 }, { -1079, 10, -3 }, { 1347, 10, -4 }, { -19355, 10, -4 }, { 36455, 10, -4 }, { -7268, 10, -4 }, { -17491, 10, -4 }, { -17078, 10, -4 }, { -11882, 10, -4 }, { -1817, 10, -4 }, { 235, 10, -3 }, { 13877, 10, -4 }, { 20039, 10, -4 }, { -19887, 10, -4 }, { -11282, 10, -4 }, { -5169, 10, -4 }, { -12196, 10, -4 }, { -6167, 10, -4 }, { 17573, 10, -4 }, { 23826, 10, -4 }, { 12029, 10, -4 }, { 7746, 10, -4 }, { 3046, 10, -4 }, { -26008, 10, -4 }, { -22807, 10, -4 }, { -16782, 10, -4 }, { 9308, 10, -4 }, { -27372, 10, -4 }, { -5948, 10, -4 }, { -24094, 10, -4 }, { 47913, 10, -4 } }, z { { -10936, 10, -4 }, { 11556, 10, -4 }, { -1729, 10, -4 }, { -1016, 10, -4 }, { 512, 10, -3 }, { -909, 10, -4 }, { -13468, 10, -4 }, { 11301, 10, -4 }, { -2148, 10, -4 }, { -693, 10, -4 }, { -4585, 10, -4 }, { -58, 10, -3 }, { -12816, 10, -4 }, { 11106, 10, -4 }, { -12707, 10, -4 }, { 11213, 10, -4 }, { -1743, 10, -4 }, { 8236, 10, -4 }, { -21049, 10, -4 }, { 19015, 10, -4 }, { -5412, 10, -4 }, { 3122, 10, -4 }, { -8414, 10, -4 }, { 8841, 10, -4 }, { 5421, 10, -4 }, { -2622, 10, -4 }, { 5896, 10, -4 }, { -19725, 10, -4 }, { -11307, 10, -4 }, { 8957, 10, -4 }, { 17529, 10, -4 }, { -9467, 10, -4 }, { -11898, 10, -4 }, { 1017, 10, -4 }, { -22476, 10, -4 }, { 2069, 10, -3 }, { -22047, 10, -4 }, { 20639, 10, -4 }, { 15298, 10, -4 }, { 1334, 10, -3 }, { -14994, 10, -4 }, { -2391, 10, -3 }, { -30196, 10, -4 }, { 12975, 10, -4 }, { 22057, 10, -4 }, { 28063, 10, -4 }, { -15055, 10, -4 }, { 15509, 10, -4 }, { -4815, 10, -4 }, { 10308, 10, -4 }, { 9576, 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 "004A137200000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 786664, 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 { 40728, 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 { "10 15 13973671842331926198", "102385 1 17622731920671833742", "11265709 11 18413109463492561824", "11545043 162 17531245102321405091", "11646440 116 18411142449953930122", "11823591 26 8646490687215652792", "12166972 35 17967821577821947372", "12236239 1 18060702813956955878", "12516196 113 18410854382450333074", "12788726 201 18336539413767943994", "13004483 165 18341888598072325220", "13533116 47 18409728431605692042", "13540713 5 17628919229726803471", "13590594 115 18412827993190984065", "13685833 64 18040720272770481354", "13782708 43 17749394835979992627", "14068700 675 17775000211180286745", "14347329 18 17024283285898324333", "14933364 13 17167863062538774326", "15021287 119 18130224960742034895", "15183329 4 18342454841975590623", "15276724 80 18343864416336274700", "15849732 13 17846495954675960519", "16087824 20 18268711598741404001", "16992727 255 18044085757862963645", "17980427 23 16773516667923299761", "18006028 8 18412541007480426118", "1813 80 18202010936278377852", "19301679 30 18267873791585339186", "21236236 1 18339643330408154957", "21267235 1 18261116249593607366", "21641784 216 18261408710674779340", "21792961 116 18187922842036045222", "23559900 14 18197771301199020043", "249057 3 18201147841827199367", "283562 15 18336827468703162642", "3004659 81 17967247599020230958", "345986 75 18261939757357430946", "4073 2 16009039418717260378", "4098825 35 17313387841674453782", "4258327 124 10519118504952687386", "437815 12 18408037420843381239", "5104073 3 18265042532986755730", "5171179 24 18058994172835158169", "5219985 9 18342736321205011728", "58083652 198 18411695517266938793", "5969126 39 18272082760650652284", "6009941 240 17749389226736197077", "6086070 43 18338498838526794191" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5378, 10, -1 }, { 1833, 10, -2 }, { 315, 10, -2 }, { 149, 10, -2 }, { 407, 10, -2 }, { 577, 10, -2 }, { -16, 10, -2 }, { -1226, 10, -2 }, { -112, 10, -2 }, { 26, 10, -2 }, { 132, 10, -2 }, { -255, 10, -2 }, { -15, 10, -2 }, { -17, 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 { 1133832, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3041, 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 { 5, 26, 4, 34, 14, 36, 30, 8, 3, 19, 12, 29, 17, 1, 23, 27, 20, 35, 7, 10, 21, 32, 15, 33, 22, 28, 9, 16, 6, 25, 2, 24, 18, 31, 13, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 0.03", "11 0.14", "12 -0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.33", "18 0.06", "2 -0.65", "21 0.04", "22 0.23", "23 -0.15", "24 -0.15", "25 0.66", "26 -0.15", "27 -0.15", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.84", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.5", "6 0.1", "7 0.37", "8 0.37", "9 -0.09" } }, { 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 { 8, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 25 anion", "5 1 5 17 21 22 rings", "6 21 22 23 24 26 27 rings", "6 6 10 13 14 15 16 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }