PC-Compounds ::= { { id { id cid 57863610 }, 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 }, element { s, o, 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, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 28, 28 }, aid2 { 10, 12, 13, 14, 11, 26, 28, 7, 11, 16, 8, 14, 9, 29, 30, 10, 13, 17, 18, 31, 32, 12, 33, 34, 19, 15, 20, 21, 35, 36, 37, 22, 38, 23, 39, 40, 41, 42, 24, 43, 25, 44, 27, 45, 27, 46, 26, 47, 26, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -9233, 10, -4 }, { 25843, 10, -4 }, { -13903, 10, -4 }, { 35771, 10, -4 }, { -1845, 10, -3 }, { 13983, 10, -4 }, { -16601, 10, -4 }, { 13814, 10, -4 }, { -29479, 10, -4 }, { 6471, 10, -4 }, { -16914, 10, -4 }, { -19207, 10, -4 }, { 21004, 10, -4 }, { 21211, 10, -4 }, { 24944, 10, -4 }, { -2202, 10, -3 }, { -33339, 10, -4 }, { -37586, 10, -4 }, { 24319, 10, -4 }, { 20735, 10, -4 }, { 32784, 10, -4 }, { -45307, 10, -4 }, { -49555, 10, -4 }, { 24365, 10, -4 }, { 36414, 10, -4 }, { 32203, 10, -4 }, { -53414, 10, -4 }, { 31148, 10, -4 }, { -942, 10, -3 }, { -11977, 10, -4 }, { 12692, 10, -4 }, { 488, 10, -3 }, { -17134, 10, -4 }, { -29774, 10, -4 }, { -24684, 10, -4 }, { -30542, 10, -4 }, { -13396, 10, -4 }, { -27118, 10, -4 }, { -34687, 10, -4 }, { 17224, 10, -4 }, { 34382, 10, -4 }, { 23973, 10, -4 }, { 14619, 10, -4 }, { 36264, 10, -4 }, { -4831, 10, -3 }, { -55859, 10, -4 }, { 20752, 10, -4 }, { 42526, 10, -4 }, { -62729, 10, -4 }, { 34915, 10, -4 }, { 35251, 10, -4 }, { 20215, 10, -4 } }, y { { -44725, 10, -4 }, { -1773, 10, -3 }, { -17994, 10, -4 }, { 43586, 10, -4 }, { -6494, 10, -4 }, { -16932, 10, -4 }, { 6825, 10, -4 }, { -29683, 10, -4 }, { 12595, 10, -4 }, { -40718, 10, -4 }, { -18162, 10, -4 }, { -31199, 10, -4 }, { -30212, 10, -4 }, { -10353, 10, -4 }, { 3519, 10, -4 }, { -6795, 10, -4 }, { 10391, 10, -4 }, { 20156, 10, -4 }, { -40731, 10, -4 }, { 12001, 10, -4 }, { 8505, 10, -4 }, { 1575, 10, -3 }, { 25513, 10, -4 }, { 25467, 10, -4 }, { 21972, 10, -4 }, { 30452, 10, -4 }, { 23311, 10, -4 }, { 51686, 10, -4 }, { 6179, 10, -4 }, { 13387, 10, -4 }, { -49735, 10, -4 }, { -38147, 10, -4 }, { -3058, 10, -3 }, { -33799, 10, -4 }, { 3134, 10, -4 }, { -13468, 10, -4 }, { -10423, 10, -4 }, { 4543, 10, -4 }, { 22049, 10, -4 }, { -40618, 10, -4 }, { -39296, 10, -4 }, { -50633, 10, -4 }, { 8324, 10, -4 }, { 2223, 10, -4 }, { 1404, 10, -3 }, { 31418, 10, -4 }, { 31493, 10, -4 }, { 25802, 10, -4 }, { 27488, 10, -4 }, { 61822, 10, -4 }, { 48336, 10, -4 }, { 52324, 10, -4 } }, z { { 2733, 10, -4 }, { -10551, 10, -4 }, { -9937, 10, -4 }, { -728, 10, -4 }, { 9642, 10, -4 }, { 8689, 10, -4 }, { 4008, 10, -4 }, { 3643, 10, -4 }, { -1119, 10, -4 }, { 10748, 10, -4 }, { 2024, 10, -4 }, { 9477, 10, -4 }, { -8039, 10, -4 }, { -91, 10, -4 }, { -261, 10, -4 }, { 2381, 10, -3 }, { -14341, 10, -4 }, { 7345, 10, -4 }, { -17708, 10, -4 }, { 9983, 10, -4 }, { -10664, 10, -4 }, { -19098, 10, -4 }, { 2589, 10, -4 }, { 9821, 10, -4 }, { -10827, 10, -4 }, { -585, 10, -4 }, { -10634, 10, -4 }, { 10071, 10, -4 }, { -4263, 10, -4 }, { 11482, 10, -4 }, { 10637, 10, -4 }, { 21272, 10, -4 }, { 20159, 10, -4 }, { 8267, 10, -4 }, { 27505, 10, -4 }, { 2537, 10, -3 }, { 29483, 10, -4 }, { -2106, 10, -3 }, { 17641, 10, -4 }, { -26037, 10, -4 }, { -21765, 10, -4 }, { -13063, 10, -4 }, { 18189, 10, -4 }, { -18825, 10, -4 }, { -29395, 10, -4 }, { 9173, 10, -4 }, { 18084, 10, -4 }, { -18953, 10, -4 }, { -14339, 10, -4 }, { 835, 10, -3 }, { 19658, 10, -4 }, { 10229, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0372EDBA00000001" }, { 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 { 692239, 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 { 25373, 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 { "10256941 240 18044918302433064853", "10670039 82 17326631687614440836", "10675989 125 18341322297934514105", "10937287 8 18336541715638597901", "11595378 159 17326594304223708552", "12522641 24 18194693575476017361", "12788726 201 17905868620603526927", "1361 2 18335412509245468661", "14468879 13 18187648058908363545", "14681490 219 17404024721259153543", "151778 21 18335428919798392073", "15210252 30 17612328354866554398", "15961568 22 16177635550929362284", "17980427 23 18050528994600706034", "20775438 99 18127382662907525415", "21860390 5 18198054768581782854", "21927370 108 16319772709296516848", "23558518 356 18339626911065109383", "23559900 14 18340201890904577512", "238 59 18341329998619990471", "25019877 29 15975579286835160566", "469060 322 16964649408370395218", "474 4 18265889164754474149", "5252454 2 18191893260006958128", "6086070 43 18190461546034842795", "6201320 215 17186437383705069760", "9981440 41 18196354025999319633" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55251, 10, -2 }, { 879, 10, -2 }, { 735, 10, -2 }, { 163, 10, -2 }, { 104, 10, -1 }, { 1, 10, -1 }, { 5, 10, -2 }, { 997, 10, -2 }, { 314, 10, -2 }, { -74, 10, -1 }, { -97, 10, -2 }, { 67, 10, -2 }, { -3, 10, -1 }, { 215, 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 { 1161836, 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 { 3144, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 147, 127, 149, 38, 75, 41, 22, 13, 85, 70, 108, 121, 115, 144, 119, 54, 154, 82, 25, 46, 103, 71, 139, 62, 157, 134, 12, 28, 130, 107, 69, 102, 11, 143, 140, 50, 135, 101, 52, 152, 155, 7, 89, 79, 14, 4, 21, 36, 27, 73, 72, 141, 56, 126, 65, 114, 18, 100, 93, 99, 43, 148, 131, 113, 32, 19, 94, 31, 2, 105, 87, 124, 86, 39, 45, 111, 84, 117, 47, 10, 67, 156, 66, 96, 68, 83, 49, 78, 106, 16, 158, 118, 61, 48, 8, 145, 64, 17, 109, 20, 74, 77, 97, 160, 137, 26, 128, 33, 34, 98, 90, 146, 95, 37, 59, 51, 151, 136, 29, 80, 123, 23, 88, 9, 53, 138, 42, 110, 15, 132, 63, 116, 24, 6, 150, 133, 153, 112, 125, 40, 55, 92, 91, 159, 5, 35, 44, 104, 60, 129, 58, 3, 30, 81, 76, 120, 122, 57, 142 } } } } }, 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 { "37", "1 -0.46", "10 0.41", "11 0.57", "12 0.29", "13 -0.04", "14 0.43", "15 0.05", "16 0.3", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 0.28", "3 -0.57", "38 0.15", "39 0.15", "4 -0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "6 -0.57", "7 0.44", "8 0.05", "9 -0.14" } }, { 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 { 9, 10, 0 } }, { 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 { "5", "1 3 acceptor", "1 4 acceptor", "5 2 6 8 13 14 rings", "6 15 20 21 24 25 26 rings", "6 9 17 18 22 23 27 rings" } } }, count { heavy-atom 28, 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 1 } } }