PC-Compounds ::= { { id { id cid 50897765 }, 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 }, element { s, o, 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, 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, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31 }, aid2 { 2, 3, 5, 13, 12, 8, 11, 12, 15, 39, 14, 30, 9, 12, 32, 10, 33, 34, 11, 35, 36, 37, 38, 14, 16, 17, 18, 19, 21, 40, 23, 26, 24, 27, 20, 41, 22, 25, 23, 42, 28, 29, 43, 44, 25, 45, 46, 31, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 31, 57, 58 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 32, parity clockwise, 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, 58 }, conformers { { x { { 21764, 10, -4 }, { 11804, 10, -4 }, { 30533, 10, -4 }, { -13474, 10, -4 }, { 14344, 10, -4 }, { -14315, 10, -4 }, { 12913, 10, -4 }, { 2662, 10, -4 }, { 4703, 10, -4 }, { 13918, 10, -4 }, { 23221, 10, -4 }, { -9274, 10, -4 }, { 31954, 10, -4 }, { 26278, 10, -4 }, { -25496, 10, -4 }, { 45777, 10, -4 }, { 34913, 10, -4 }, { -29374, 10, -4 }, { -32667, 10, -4 }, { -43717, 10, -4 }, { 54222, 10, -4 }, { -51389, 10, -4 }, { 48817, 10, -4 }, { -40424, 10, -4 }, { -47597, 10, -4 }, { 29205, 10, -4 }, { -21881, 10, -4 }, { -57833, 10, -4 }, { -42833, 10, -4 }, { 7805, 10, -4 }, { 15438, 10, -4 }, { 2056, 10, -4 }, { 9833, 10, -4 }, { -4566, 10, -4 }, { 8236, 10, -4 }, { 19318, 10, -4 }, { 31103, 10, -4 }, { 27701, 10, -4 }, { -9423, 10, -4 }, { 50255, 10, -4 }, { -30129, 10, -4 }, { 6497, 10, -3 }, { -59634, 10, -4 }, { 55518, 10, -4 }, { -4358, 10, -3 }, { -56179, 10, -4 }, { 35463, 10, -4 }, { -11707, 10, -4 }, { -21525, 10, -4 }, { -26666, 10, -4 }, { -50333, 10, -4 }, { -64106, 10, -4 }, { -64176, 10, -4 }, { -34745, 10, -4 }, { -49008, 10, -4 }, { -38309, 10, -4 }, { -3013, 10, -4 }, { 10856, 10, -4 } }, y { { 12819, 10, -4 }, { 7103, 10, -4 }, { 23411, 10, -4 }, { 16189, 10, -4 }, { 17586, 10, -4 }, { 13215, 10, -4 }, { -14007, 10, -4 }, { 26786, 10, -4 }, { 37045, 10, -4 }, { 30039, 10, -4 }, { 22217, 10, -4 }, { 18145, 10, -4 }, { -412, 10, -4 }, { -12396, 10, -4 }, { 4727, 10, -4 }, { 1603, 10, -4 }, { -22596, 10, -4 }, { 6, 10, -2 }, { 485, 10, -4 }, { -7883, 10, -4 }, { -8486, 10, -4 }, { -1242, 10, -3 }, { -20571, 10, -4 }, { -7768, 10, -4 }, { -1201, 10, -3 }, { -34663, 10, -4 }, { 4986, 10, -4 }, { -71, 10, -3 }, { -20878, 10, -4 }, { -25805, 10, -4 }, { -36352, 10, -4 }, { 31904, 10, -4 }, { 4585, 10, -3 }, { 40493, 10, -4 }, { 23221, 10, -4 }, { 3705, 10, -3 }, { 28764, 10, -4 }, { 13774, 10, -4 }, { 15889, 10, -4 }, { 1094, 10, -3 }, { 3341, 10, -4 }, { -6959, 10, -4 }, { -18876, 10, -4 }, { -28403, 10, -4 }, { -11085, 10, -4 }, { -18528, 10, -4 }, { -42813, 10, -4 }, { 961, 10, -4 }, { 15913, 10, -4 }, { 1435, 10, -4 }, { 592, 10, -3 }, { 5313, 10, -4 }, { -446, 10, -3 }, { -1504, 10, -3 }, { -2486, 10, -3 }, { -29363, 10, -4 }, { -26537, 10, -4 }, { -45612, 10, -4 } }, z { { 11002, 10, -4 }, { 19874, 10, -4 }, { 15636, 10, -4 }, { -16446, 10, -4 }, { -3539, 10, -4 }, { 6881, 10, -4 }, { 1246, 10, -4 }, { -2738, 10, -4 }, { -1383, 10, -3 }, { -23673, 10, -4 }, { -14556, 10, -4 }, { -5088, 10, -4 }, { 5213, 10, -4 }, { 971, 10, -4 }, { 867, 10, -3 }, { 5064, 10, -4 }, { -3543, 10, -4 }, { 21417, 10, -4 }, { -2517, 10, -4 }, { -957, 10, -4 }, { 603, 10, -4 }, { -12915, 10, -4 }, { -3698, 10, -4 }, { 22977, 10, -4 }, { 1179, 10, -3 }, { -7812, 10, -4 }, { 33578, 10, -4 }, { -20572, 10, -4 }, { -22537, 10, -4 }, { -2961, 10, -4 }, { -754, 10, -3 }, { 6926, 10, -4 }, { -9758, 10, -4 }, { -18514, 10, -4 }, { -30102, 10, -4 }, { -301, 10, -2 }, { -10691, 10, -4 }, { -19856, 10, -4 }, { 15377, 10, -4 }, { 8327, 10, -4 }, { -12611, 10, -4 }, { 46, 10, -3 }, { -9595, 10, -4 }, { -7172, 10, -4 }, { 32833, 10, -4 }, { 13184, 10, -4 }, { -11376, 10, -4 }, { 33468, 10, -4 }, { 34204, 10, -4 }, { 42774, 10, -4 }, { -25017, 10, -4 }, { -13907, 10, -4 }, { -28677, 10, -4 }, { -27062, 10, -4 }, { -30662, 10, -4 }, { -17284, 10, -4 }, { -2524, 10, -4 }, { -10806, 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 "0308A36500000001" }, { 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 { 818602, 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 { 508, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10675989 125 16754643816619733807", "10928967 22 18055649321182759142", "11477941 20 17537757342073428790", "11513181 2 17202498705269016318", "11828532 37 16662639776532401467", "12363563 72 17967827019503144496", "12596602 18 16917344848735153658", "13402501 40 18335424538799849154", "13583140 156 17346307159760231457", "13782708 43 18194971739048851086", "14747281 78 17095512977718602317", "14932701 244 8284755747008361257", "17138139 8 17196277956779529479", "17357779 13 18187647976934479033", "17492 54 18041295343574838436", "19315092 285 17703496779523717699", "20028762 73 17846208969436200414", "20645477 70 17896885550422469697", "20775530 9 18122919628871588570", "21315764 371 17844242054470260385", "23559900 14 18040996275985100533", "25222932 49 16555351682509291495", "3737641 26 18057055601255404742", "404807 14 17481709650958841079", "437795 70 18116417160555664093", "44802255 64 14859824535427345036", "46194498 28 17750808825028109619", "463206 1 18271522117421651463", "469060 322 18338222804661834686", "508706 21 18114464457489157331", "613672 6 18259703376239123450", "66674814 147 18339346578338676843", "6669772 16 17683556157292548988", "6913067 236 18338224986700302586" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60926, 10, -2 }, { 1105, 10, -2 }, { 411, 10, -2 }, { 245, 10, -2 }, { 622, 10, -2 }, { 27, 10, -2 }, { -93, 10, -2 }, { -696, 10, -2 }, { 139, 10, -2 }, { -39, 10, -1 }, { 255, 10, -2 }, { 32, 10, -1 }, { 8, 10, -1 }, { -23, 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 { 1308149, 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 { 3384, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 27, 119, 36, 4, 99, 54, 20, 94, 115, 109, 47, 110, 72, 90, 17, 46, 121, 40, 33, 24, 95, 111, 23, 80, 14, 120, 114, 118, 71, 31, 82, 107, 63, 22, 41, 65, 48, 61, 116, 79, 92, 108, 81, 10, 76, 123, 78, 69, 103, 32, 93, 60, 43, 101, 7, 12, 74, 59, 34, 117, 42, 91, 58, 28, 44, 104, 100, 70, 51, 106, 13, 73, 6, 26, 66, 3, 49, 102, 113, 77, 16, 85, 55, 67, 38, 122, 50, 96, 88, 30, 87, 39, 89, 68, 11, 37, 52, 105, 21, 19, 97, 64, 98, 45, 112, 18, 25, 83, 5, 29, 9, 8, 57, 35, 84, 86, 15, 56, 75, 53, 2 } } } } }, 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 { "36", "1 1.45", "11 0.36", "12 0.57", "13 -0.01", "14 0.31", "15 0.12", "16 -0.15", "18 -0.14", "19 -0.15", "2 -0.65", "20 -0.14", "21 -0.15", "22 0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "3 -0.65", "30 0.16", "31 -0.15", "39 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.85", "57 0.15", "58 0.15", "6 -0.55", "7 -0.62", "8 0.42" } }, { 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 { 7, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "3 22 28 29 hydrophobe", "5 5 8 9 10 11 rings", "6 13 14 16 17 21 23 rings", "6 15 18 19 20 24 25 rings", "6 7 14 17 26 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }