PC-Compounds ::= { { id { id cid 51266785 }, 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, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 16, 16, 16, 19, 19, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 17, 20, 22, 25, 15, 23, 26, 18, 9, 15, 28, 11, 18, 39, 14, 17, 12, 13, 27, 14, 18, 29, 30, 15, 31, 32, 33, 34, 35, 36, 37, 38, 20, 17, 19, 21, 22, 40, 41, 24, 42, 23, 24, 43, 44, 45, 46, 47, 48, 49 }, order { 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, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -1071, 10, -3 }, { -34896, 10, -4 }, { 2407, 10, -3 }, { -56982, 10, -4 }, { 38542, 10, -4 }, { 47071, 10, -4 }, { 28623, 10, -4 }, { -3602, 10, -4 }, { 46929, 10, -4 }, { 17239, 10, -4 }, { 38772, 10, -4 }, { 46442, 10, -4 }, { 59024, 10, -4 }, { 5739, 10, -4 }, { 35547, 10, -4 }, { -24134, 10, -4 }, { -12735, 10, -4 }, { 29324, 10, -4 }, { -24065, 10, -4 }, { 3575, 10, -4 }, { -35218, 10, -4 }, { -3508, 10, -3 }, { -46164, 10, -4 }, { -46231, 10, -4 }, { -23187, 10, -4 }, { -67893, 10, -4 }, { 37859, 10, -4 }, { 5611, 10, -3 }, { 13922, 10, -4 }, { 20415, 10, -4 }, { 38859, 10, -4 }, { 48524, 10, -4 }, { 46123, 10, -4 }, { 37558, 10, -4 }, { 5521, 10, -3 }, { 58825, 10, -4 }, { 59196, 10, -4 }, { 68392, 10, -4 }, { 2047, 10, -3 }, { -15204, 10, -4 }, { 9488, 10, -4 }, { -36017, 10, -4 }, { -54509, 10, -4 }, { -14353, 10, -4 }, { -21708, 10, -4 }, { -24777, 10, -4 }, { -7238, 10, -3 }, { -6501, 10, -3 }, { -75599, 10, -4 } }, y { { 26102, 10, -4 }, { -2209, 10, -3 }, { -13628, 10, -4 }, { -17665, 10, -4 }, { 24217, 10, -4 }, { -1601, 10, -3 }, { 9683, 10, -4 }, { 17797, 10, -4 }, { -2627, 10, -3 }, { 30265, 10, -4 }, { -429, 10, -4 }, { -20018, 10, -4 }, { -35402, 10, -4 }, { 27085, 10, -4 }, { -10522, 10, -4 }, { 7648, 10, -4 }, { 16478, 10, -4 }, { 2137, 10, -3 }, { -3098, 10, -4 }, { 3267, 10, -3 }, { 9867, 10, -4 }, { -11627, 10, -4 }, { -9409, 10, -4 }, { 1337, 10, -4 }, { -23655, 10, -4 }, { -14697, 10, -4 }, { -3228, 10, -3 }, { -12414, 10, -4 }, { 29502, 10, -4 }, { 40662, 10, -4 }, { -5541, 10, -4 }, { 4238, 10, -4 }, { -27736, 10, -4 }, { -13711, 10, -4 }, { -13702, 10, -4 }, { -43437, 10, -4 }, { -39993, 10, -4 }, { -2985, 10, -3 }, { 8027, 10, -4 }, { -445, 10, -3 }, { 40049, 10, -4 }, { 1819, 10, -3 }, { 3695, 10, -4 }, { -25737, 10, -4 }, { -1513, 10, -3 }, { -3244, 10, -3 }, { -498, 10, -3 }, { -15548, 10, -4 }, { -22266, 10, -4 } }, z { { -17895, 10, -4 }, { 15251, 10, -4 }, { 1713, 10, -4 }, { -1035, 10, -4 }, { 763, 10, -4 }, { -632, 10, -4 }, { 15925, 10, -4 }, { 5531, 10, -4 }, { -10811, 10, -4 }, { 10564, 10, -4 }, { 15617, 10, -4 }, { -24698, 10, -4 }, { -9292, 10, -4 }, { 1377, 10, -4 }, { 4804, 10, -4 }, { -3083, 10, -4 }, { -3832, 10, -4 }, { 8365, 10, -4 }, { 5808, 10, -4 }, { -11046, 10, -4 }, { -11256, 10, -4 }, { 653, 10, -3 }, { -1645, 10, -4 }, { -10537, 10, -4 }, { 23245, 10, -4 }, { -973, 10, -3 }, { -9436, 10, -4 }, { 2299, 10, -4 }, { 20991, 10, -4 }, { 9111, 10, -4 }, { 25288, 10, -4 }, { 13919, 10, -4 }, { -32458, 10, -4 }, { -25843, 10, -4 }, { -26513, 10, -4 }, { -16727, 10, -4 }, { 654, 10, -4 }, { -10518, 10, -4 }, { 21756, 10, -4 }, { 11923, 10, -4 }, { -16281, 10, -4 }, { -18183, 10, -4 }, { -17137, 10, -4 }, { 17112, 10, -4 }, { 29962, 10, -4 }, { 29587, 10, -4 }, { -7403, 10, -4 }, { -20263, 10, -4 }, { -7926, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030E44E100000004" }, { 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 { 692643, 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 { 50752, 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 { "10319926 262 12103842380477540132", "11488393 25 18338527425929395264", "12596602 18 16270513264842035361", "12623949 98 18271809063743280852", "13135754 10 17057542331306269776", "13402501 40 18261381295354624856", "13533116 47 18200308944082055681", "13911882 115 18413101771828484352", "14251740 57 18342736342542542494", "14251764 30 18271529693575273894", "14681488 357 18411986879426942486", "14866123 147 17981888545247394433", "15475509 8 18334293133493791673", "15510800 12 18340472379819454606", "15664445 248 17895764035767473156", "17859628 70 18271519905476739816", "1979834 28 18199737210720190632", "20403669 9 18188196684939994369", "20693207 138 18334571305097482388", "20775530 9 18334862662719737378", "21133410 32 16807896167778889730", "21279426 13 18261940887551254813", "21307412 95 18124026828284869373", "21781051 124 16660649609610962035", "23559900 14 18114186388569101863", "329604 57 18268154172014828478", "404807 14 17984993592012461823", "4280585 95 18115021897532261952", "4330586 98 18189641418204268246", "5309563 4 18272369711773923510", "6823239 73 18335136492839232104", "9709674 26 18043241543353670697", "9980921 52 17558801036619505863" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5005, 10, -1 }, { 1381, 10, -2 }, { 45, 10, -1 }, { 188, 10, -2 }, { 168, 10, -2 }, { 104, 10, -2 }, { 5, 10, -2 }, { -1568, 10, -2 }, { 432, 10, -2 }, { -409, 10, -2 }, { 54, 10, -2 }, { -87, 10, -2 }, { -63, 10, -2 }, { 372, 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 { 1027221, 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 { 2919, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 86, 63, 40, 113, 122, 119, 49, 181, 148, 167, 146, 176, 80, 145, 124, 33, 68, 72, 114, 99, 54, 70, 161, 127, 149, 125, 32, 85, 75, 41, 174, 100, 154, 138, 39, 53, 115, 135, 81, 101, 106, 177, 25, 89, 103, 93, 179, 156, 165, 6, 65, 59, 96, 26, 110, 55, 163, 151, 71, 98, 128, 67, 19, 42, 92, 172, 166, 157, 12, 118, 169, 123, 130, 117, 64, 22, 164, 147, 132, 102, 74, 48, 120, 31, 139, 182, 173, 45, 159, 121, 18, 136, 142, 46, 62, 36, 30, 5, 116, 50, 178, 112, 141, 104, 175, 37, 133, 69, 16, 51, 60, 126, 2, 13, 44, 153, 111, 88, 129, 78, 20, 109, 29, 90, 24, 105, 14, 160, 47, 3, 57, 15, 131, 21, 152, 140, 83, 11, 28, 158, 183, 27, 107, 168, 94, 76, 143, 77, 144, 8, 155, 66, 61, 87, 82, 95, 43, 38, 162, 150, 84, 97, 171, 52, 56, 17, 23, 35, 73, 170, 91, 108, 9, 34, 58, 180, 7, 10, 79, 137, 134, 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 { "30", "1 -0.08", "10 0.24", "11 0.36", "14 0.05", "15 0.57", "16 0.05", "17 0.33", "18 0.57", "19 -0.15", "2 -0.36", "20 -0.11", "21 -0.15", "22 0.08", "23 0.08", "24 -0.15", "25 0.28", "26 0.28", "28 0.37", "3 -0.57", "39 0.37", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.73", "7 -0.73", "8 -0.57", "9 0.3" } }, { 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 { 1, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "3 9 12 13 hydrophobe", "5 1 8 14 17 20 rings", "6 16 19 21 22 23 24 rings" } } }, count { heavy-atom 26, 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 } } }