PC-Compounds ::= { { id { id cid 53383122 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 10, 12, 9, 11, 12, 10, 16, 39, 13, 14, 7, 8, 9, 33, 8, 34, 35, 36, 37, 10, 38, 13, 15, 14, 17, 18, 19, 40, 20, 21, 22, 41, 23, 24, 22, 42, 25, 27, 26, 28, 43, 30, 44, 31, 45, 29, 46, 29, 47, 48, 49, 50, 51, 52, 53, 54, 32, 55, 32, 56, 57 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 6, bottom 10, below 38, 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, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -15169, 10, -4 }, { 10894, 10, -4 }, { 4714, 10, -4 }, { -24157, 10, -4 }, { 26933, 10, -4 }, { -2361, 10, -4 }, { 1581, 10, -4 }, { -11214, 10, -4 }, { -6799, 10, -4 }, { -15885, 10, -4 }, { 7277, 10, -4 }, { 128, 10, -2 }, { 18271, 10, -4 }, { 24815, 10, -4 }, { -856, 10, -4 }, { -33863, 10, -4 }, { 2097, 10, -3 }, { 3448, 10, -3 }, { 1929, 10, -4 }, { -32685, 10, -4 }, { -44604, 10, -4 }, { 1284, 10, -3 }, { 41304, 10, -4 }, { 36745, 10, -4 }, { -42251, 10, -4 }, { -54169, 10, -4 }, { -21292, 10, -4 }, { -46141, 10, -4 }, { -52992, 10, -4 }, { 50394, 10, -4 }, { 45834, 10, -4 }, { 52659, 10, -4 }, { 3067, 10, -4 }, { 9791, 10, -4 }, { 862, 10, -4 }, { -20518, 10, -4 }, { -11612, 10, -4 }, { -12934, 10, -4 }, { -20678, 10, -4 }, { -9504, 10, -4 }, { 29512, 10, -4 }, { -4428, 10, -4 }, { 15033, 10, -4 }, { 39674, 10, -4 }, { 31467, 10, -4 }, { -41493, 10, -4 }, { -62583, 10, -4 }, { -21238, 10, -4 }, { -1171, 10, -3 }, { -21977, 10, -4 }, { -56617, 10, -4 }, { -43271, 10, -4 }, { -40277, 10, -4 }, { -60439, 10, -4 }, { 55716, 10, -4 }, { 47593, 10, -4 }, { 59738, 10, -4 } }, y { { -8843, 10, -4 }, { -9282, 10, -4 }, { 10782, 10, -4 }, { 2008, 10, -4 }, { 6685, 10, -4 }, { 14755, 10, -4 }, { 28446, 10, -4 }, { 22254, 10, -4 }, { 12884, 10, -4 }, { 737, 10, -4 }, { 19896, 10, -4 }, { -387, 10, -4 }, { 17474, 10, -4 }, { -1608, 10, -4 }, { 31072, 10, -4 }, { -7196, 10, -4 }, { 26184, 10, -4 }, { -12642, 10, -4 }, { 3968, 10, -3 }, { -12758, 10, -4 }, { -10705, 10, -4 }, { 37234, 10, -4 }, { -1377, 10, -3 }, { -21914, 10, -4 }, { -21829, 10, -4 }, { -19775, 10, -4 }, { -92, 10, -2 }, { -492, 10, -3 }, { -25337, 10, -4 }, { -24171, 10, -4 }, { -32314, 10, -4 }, { -33443, 10, -4 }, { 6377, 10, -4 }, { 2918, 10, -3 }, { 36758, 10, -4 }, { 26404, 10, -4 }, { 18833, 10, -4 }, { 21463, 10, -4 }, { 8362, 10, -4 }, { 338, 10, -2 }, { 24385, 10, -4 }, { 48298, 10, -4 }, { 43915, 10, -4 }, { -6585, 10, -4 }, { -21169, 10, -4 }, { -26253, 10, -4 }, { -22628, 10, -4 }, { -15292, 10, -4 }, { -10889, 10, -4 }, { 1291, 10, -4 }, { -5279, 10, -4 }, { 5639, 10, -4 }, { -10602, 10, -4 }, { -32402, 10, -4 }, { -25044, 10, -4 }, { -39539, 10, -4 }, { -4154, 10, -3 } }, z { { 19351, 10, -4 }, { 14695, 10, -4 }, { 4547, 10, -4 }, { 578, 10, -4 }, { -12364, 10, -4 }, { 27441, 10, -4 }, { 32149, 10, -4 }, { 36959, 10, -4 }, { 13252, 10, -4 }, { 11699, 10, -4 }, { -6059, 10, -4 }, { 6486, 10, -4 }, { -14369, 10, -4 }, { -2654, 10, -4 }, { -8544, 10, -4 }, { -405, 10, -3 }, { -25023, 10, -4 }, { -593, 10, -4 }, { -19176, 10, -4 }, { -16788, 10, -4 }, { 4126, 10, -4 }, { -2743, 10, -3 }, { 1152, 10, -3 }, { -10764, 10, -4 }, { -2135, 10, -3 }, { -435, 10, -4 }, { -25781, 10, -4 }, { 17819, 10, -4 }, { -13173, 10, -4 }, { 13462, 10, -4 }, { -8823, 10, -4 }, { 329, 10, -3 }, { 31637, 10, -4 }, { 39176, 10, -4 }, { 25244, 10, -4 }, { 33284, 10, -4 }, { 47229, 10, -4 }, { 10591, 10, -4 }, { -6572, 10, -4 }, { -2646, 10, -4 }, { -31512, 10, -4 }, { -20996, 10, -4 }, { -35703, 10, -4 }, { 19511, 10, -4 }, { -20237, 10, -4 }, { -31248, 10, -4 }, { 5826, 10, -4 }, { -34886, 10, -4 }, { -20751, 10, -4 }, { -28843, 10, -4 }, { 21035, 10, -4 }, { 18174, 10, -4 }, { 25094, 10, -4 }, { -16722, 10, -4 }, { 22889, 10, -4 }, { -16739, 10, -4 }, { 4801, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E8FD200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1268609, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40635, 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 { "10721379 63 18265345082102261461", "11377469 6 18266195957988648746", "11497681 19 18343021057054105878", "11552529 35 17843401778937693290", "11578080 2 18199729449625258945", "11720765 8 18188759647636373717", "11763715 3 17987820565182166120", "12422481 6 17845662421609291983", "12788726 201 17701291137597163633", "13009979 54 18202014195968774694", "133893 2 17899169171759646832", "13583140 156 16054897673790119746", "13636023 20 18042945692741754994", "13782708 43 18123462784202243682", "13899415 180 18187921746993308894", "13911987 19 17389700628171244740", "14068700 675 18342739581375391842", "14114206 34 16516251695652273836", "14674994 50 18124033421065131341", "15320294 125 18057058917149200451", "15878777 1 10975410882012894152", "17909252 39 18188485894968741140", "1813 80 18410013212989484182", "19315092 285 18342735222379011216", "19319366 153 17839186560161584623", "20505436 4 17189604822757549616", "20775438 99 17610607988521415699", "21344244 181 17040627293688979556", "23536364 44 17459179681909091399", "238 59 17825114967167818245", "25222932 49 17129856377287313799", "3027735 51 17973436599095648338", "3552219 110 18343865528985375458", "376196 1 16665987900786504701", "437795 70 17903036051270091037", "46194498 28 17823407374497627127", "463206 1 18202281437609288023", "469060 322 18117284653422644154", "484985 159 17554605098225880870", "5080951 261 17908967821949954930", "5081480 168 17676492761081769231", "57527293 21 18049174268054092030", "57527573 199 15178086039750050822", "59025328 239 18333729134961819172", "5969126 39 18115302260212923246", "613672 6 18040996224572289026", "6677587 24 17107020685173376549" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63186, 10, -2 }, { 1019, 10, -2 }, { 476, 10, -2 }, { 339, 10, -2 }, { 275, 10, -2 }, { 232, 10, -2 }, { -133, 10, -2 }, { -1594, 10, -2 }, { 101, 10, -2 }, { -349, 10, -2 }, { 212, 10, -2 }, { 97, 10, -2 }, { 337, 10, -2 }, { -312, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1390876, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3379, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 32, 31, 35, 27, 7, 19, 33, 28, 44, 37, 26, 34, 21, 39, 42, 36, 17, 25, 24, 15, 40, 18, 30, 22, 45, 23, 14, 41, 29, 13, 4, 5, 11, 38, 20, 12, 8, 3, 9, 10, 6, 43, 1, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "50", "1 -0.57", "10 0.57", "11 0.12", "12 0.63", "13 0.18", "14 0.36", "15 -0.15", "16 0.12", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "28 0.14", "29 -0.15", "3 -0.48", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.1", "34 0.1", "35 0.1", "36 0.1", "37 0.1", "39 0.37", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.63", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.19", "7 -0.2", "8 -0.2", "9 0.46" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 acceptor", "6 11 13 15 17 19 22 rings", "6 16 20 21 25 26 29 rings", "6 18 23 24 30 31 32 rings", "6 3 5 11 12 13 14 rings" } } }, count { heavy-atom 32, 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 3 } } }