PC-Compounds ::= { { id { id cid 46360715 }, 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, 62, 63, 64, 65 }, element { o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 14, 23, 26, 33, 32, 34, 12, 13, 15, 14, 17, 45, 15, 19, 23, 27, 53, 10, 11, 14, 36, 12, 37, 38, 13, 39, 40, 41, 42, 43, 44, 16, 18, 46, 21, 22, 20, 23, 20, 47, 48, 24, 49, 25, 50, 26, 51, 26, 52, 28, 29, 30, 54, 31, 55, 32, 56, 32, 57, 58, 59, 60, 35, 61, 62, 63, 64, 65 }, order { double, double, single, single, single, 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, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 43354, 10, -4 }, { -53492, 10, -4 }, { 96497, 10, -4 }, { -77607, 10, -4 }, { 4744, 10, -4 }, { 51456, 10, -4 }, { -9754, 10, -4 }, { -41165, 10, -4 }, { 31886, 10, -4 }, { 27369, 10, -4 }, { 20127, 10, -4 }, { 15631, 10, -4 }, { 8352, 10, -4 }, { 42828, 10, -4 }, { -8204, 10, -4 }, { -18701, 10, -4 }, { 62907, 10, -4 }, { -3162, 10, -3 }, { -22455, 10, -4 }, { -33618, 10, -4 }, { 70501, 10, -4 }, { 66602, 10, -4 }, { -42998, 10, -4 }, { 81789, 10, -4 }, { 7789, 10, -3 }, { 85483, 10, -4 }, { -50435, 10, -4 }, { -63305, 10, -4 }, { -46695, 10, -4 }, { -72436, 10, -4 }, { -55826, 10, -4 }, { -68696, 10, -4 }, { 99701, 10, -4 }, { -91419, 10, -4 }, { -98694, 10, -4 }, { 35585, 10, -4 }, { 24275, 10, -4 }, { 35685, 10, -4 }, { 23187, 10, -4 }, { 16858, 10, -4 }, { 12233, 10, -4 }, { 18894, 10, -4 }, { -2, 10, -4 }, { 10972, 10, -4 }, { 49472, 10, -4 }, { -16634, 10, -4 }, { -23472, 10, -4 }, { -4352, 10, -3 }, { 67732, 10, -4 }, { 61219, 10, -4 }, { 87665, 10, -4 }, { 80201, 10, -4 }, { -32286, 10, -4 }, { -66911, 10, -4 }, { -36698, 10, -4 }, { -8226, 10, -3 }, { -52858, 10, -4 }, { 91824, 10, -4 }, { 1021, 10, -2 }, { 108733, 10, -4 }, { -95617, 10, -4 }, { -92909, 10, -4 }, { -109359, 10, -4 }, { -94514, 10, -4 }, { -9753, 10, -3 } }, y { { -3639, 10, -4 }, { -21937, 10, -4 }, { 30523, 10, -4 }, { 38197, 10, -4 }, { -24327, 10, -4 }, { -1653, 10, -4 }, { -42916, 10, -4 }, { -3805, 10, -4 }, { -14517, 10, -4 }, { -24818, 10, -4 }, { -5659, 10, -4 }, { -33097, 10, -4 }, { -1396, 10, -3 }, { -6007, 10, -4 }, { -29651, 10, -4 }, { -20853, 10, -4 }, { 6527, 10, -4 }, { -25997, 10, -4 }, { -47552, 10, -4 }, { -39591, 10, -4 }, { 9984, 10, -4 }, { 11135, 10, -4 }, { -17202, 10, -4 }, { 18047, 10, -4 }, { 19197, 10, -4 }, { 22653, 10, -4 }, { 6885, 10, -4 }, { 4644, 10, -4 }, { 19649, 10, -4 }, { 15166, 10, -4 }, { 30171, 10, -4 }, { 2793, 10, -3 }, { 3488, 10, -3 }, { 34907, 10, -4 }, { 46688, 10, -4 }, { -19914, 10, -4 }, { -19836, 10, -4 }, { -31465, 10, -4 }, { 1458, 10, -4 }, { 354, 10, -4 }, { -39626, 10, -4 }, { -39518, 10, -4 }, { -7163, 10, -4 }, { -1873, 10, -3 }, { -4507, 10, -4 }, { -10428, 10, -4 }, { -58217, 10, -4 }, { -44017, 10, -4 }, { 6463, 10, -4 }, { 8871, 10, -4 }, { 20707, 10, -4 }, { 22432, 10, -4 }, { -1124, 10, -4 }, { -4923, 10, -4 }, { 21536, 10, -4 }, { 13069, 10, -4 }, { 40092, 10, -4 }, { 41255, 10, -4 }, { 26437, 10, -4 }, { 41026, 10, -4 }, { 3268, 10, -3 }, { 2631, 10, -3 }, { 44548, 10, -4 }, { 49125, 10, -4 }, { 55605, 10, -4 } }, z { { 15866, 10, -4 }, { 7499, 10, -4 }, { -313, 10, -4 }, { 1872, 10, -4 }, { -123, 10, -3 }, { -6135, 10, -4 }, { -3434, 10, -4 }, { -86, 10, -3 }, { -1824, 10, -4 }, { 8501, 10, -4 }, { -5869, 10, -4 }, { 3308, 10, -4 }, { -10968, 10, -4 }, { 3842, 10, -4 }, { -1329, 10, -4 }, { 767, 10, -4 }, { -4651, 10, -4 }, { 696, 10, -4 }, { -3434, 10, -4 }, { -1438, 10, -4 }, { -15829, 10, -4 }, { 7986, 10, -4 }, { 2844, 10, -4 }, { -14372, 10, -4 }, { 9445, 10, -4 }, { -1734, 10, -4 }, { -167, 10, -4 }, { 4724, 10, -4 }, { -437, 10, -3 }, { 5407, 10, -4 }, { -3688, 10, -4 }, { 1201, 10, -4 }, { 12891, 10, -4 }, { 458, 10, -4 }, { -5661, 10, -4 }, { -10645, 10, -4 }, { 17788, 10, -4 }, { 11141, 10, -4 }, { -13634, 10, -4 }, { 2723, 10, -4 }, { 11447, 10, -4 }, { -4968, 10, -4 }, { -12995, 10, -4 }, { -20495, 10, -4 }, { -157, 10, -2 }, { 2944, 10, -4 }, { -5153, 10, -4 }, { -1621, 10, -4 }, { -25734, 10, -4 }, { 17084, 10, -4 }, { -23116, 10, -4 }, { 19538, 10, -4 }, { -5013, 10, -4 }, { 8222, 10, -4 }, { -8198, 10, -4 }, { 9535, 10, -4 }, { -6978, 10, -4 }, { 17048, 10, -4 }, { 19444, 10, -4 }, { 12164, 10, -4 }, { 10329, 10, -4 }, { -6196, 10, -4 }, { -6794, 10, -4 }, { -15485, 10, -4 }, { 588, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C3688B00000004" }, { 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 { 132064, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55823, 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 { "10280341 67 18411415107410663660", "10533779 1 18410004412696992077", "10625338 131 18411132533533742400", "10939801 23 18334296435622249677", "11181472 205 18187365485522532412", "11374522 155 18264209115778916421", "11409948 8 18262252054290952529", "11411753 3 18269016274403688318", "11421887 45 18340475704120023185", "12013929 27 11095879371667803979", "12013929 29 18199190576993961929", "12124843 1 17917991646711186949", "12133447 93 18338811099913479116", "12522641 68 18130786763655086255", "12717326 120 8430323467949947544", "13008946 113 18336262358650717170", "13726171 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{ urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 36, 23, 30, 19, 22, 35, 10, 15, 25, 7, 37, 5, 18, 14, 8, 21, 38, 16, 34, 12, 11, 27, 28, 9, 2, 31, 26, 20, 3, 6, 29, 33, 24, 32, 13, 17, 1 } } } } }, 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 { "45", "1 -0.57", "12 0.37", "13 0.37", "14 0.57", "15 0.41", "16 -0.15", "17 0.12", "18 0.09", "19 0.16", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.54", "24 -0.15", "25 -0.15", "26 0.08", "27 0.12", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.08", "33 0.28", "34 0.28", "4 -0.36", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.55", "7 -0.62", "8 -0.55", "9 0.06" } }, { 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 { 112, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 8 donor", "3 5 7 15 cation", "6 17 21 22 24 25 26 rings", "6 27 28 29 30 31 32 rings", "6 5 9 10 11 12 13 rings", "6 7 15 16 18 19 20 rings" } } }, count { heavy-atom 35, 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 4 } } }