PC-Compounds ::= { { id { id cid 71108368 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16 }, aid2 { 14, 38, 3, 5, 6, 7, 4, 17, 18, 8, 9, 19, 20, 21, 22, 23, 24, 25, 26, 27, 10, 11, 12, 13, 28, 29, 30, 31, 32, 33, 14, 34, 15, 35, 16, 16, 36, 37 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 31514, 10, -4 }, { -22452, 10, -4 }, { -16982, 10, -4 }, { -7096, 10, -4 }, { -1238, 10, -3 }, { -36115, 10, -4 }, { -23679, 10, -4 }, { -10395, 10, -4 }, { 7089, 10, -4 }, { -397, 10, -4 }, { -24531, 10, -4 }, { 12702, 10, -4 }, { 14805, 10, -4 }, { 26032, 10, -4 }, { 28136, 10, -4 }, { 33749, 10, -4 }, { -25554, 10, -4 }, { -12565, 10, -4 }, { -16317, 10, -4 }, { -10521, 10, -4 }, { -2793, 10, -4 }, { -3967, 10, -3 }, { -35552, 10, -4 }, { -43661, 10, -4 }, { -27666, 10, -4 }, { -30624, 10, -4 }, { -1419, 10, -3 }, { -1151, 10, -4 }, { -2476, 10, -4 }, { 10009, 10, -4 }, { -2657, 10, -3 }, { -32223, 10, -4 }, { -25783, 10, -4 }, { 6918, 10, -4 }, { 10571, 10, -4 }, { 34145, 10, -4 }, { 44138, 10, -4 }, { 24766, 10, -4 } }, y { { 14362, 10, -4 }, { 13403, 10, -4 }, { 1321, 10, -4 }, { -8144, 10, -4 }, { 25018, 10, -4 }, { 18194, 10, -4 }, { 10059, 10, -4 }, { -20193, 10, -4 }, { -382, 10, -3 }, { -29959, 10, -4 }, { -25506, 10, -4 }, { 3326, 10, -4 }, { -6906, 10, -4 }, { 7388, 10, -4 }, { -2846, 10, -4 }, { 4304, 10, -4 }, { -4537, 10, -4 }, { 4984, 10, -4 }, { 34113, 10, -4 }, { 27412, 10, -4 }, { 2303, 10, -3 }, { 2696, 10, -3 }, { 20916, 10, -4 }, { 10317, 10, -4 }, { 18643, 10, -4 }, { 1744, 10, -4 }, { 7486, 10, -4 }, { -39564, 10, -4 }, { -31642, 10, -4 }, { -26727, 10, -4 }, { -28588, 10, -4 }, { -18222, 10, -4 }, { -34217, 10, -4 }, { 5575, 10, -4 }, { -1247, 10, -3 }, { -5249, 10, -4 }, { 7441, 10, -4 }, { 1564, 10, -3 } }, z { { -16987, 10, -4 }, { 1188, 10, -4 }, { 9406, 10, -4 }, { 2642, 10, -4 }, { 2609, 10, -4 }, { 6352, 10, -4 }, { -13778, 10, -4 }, { -2696, 10, -4 }, { 3299, 10, -4 }, { -8434, 10, -4 }, { -3822, 10, -4 }, { -7284, 10, -4 }, { 14503, 10, -4 }, { -6663, 10, -4 }, { 15122, 10, -4 }, { 4541, 10, -4 }, { 12951, 10, -4 }, { 18788, 10, -4 }, { -2094, 10, -4 }, { 13141, 10, -4 }, { -2147, 10, -4 }, { 823, 10, -4 }, { 16951, 10, -4 }, { 5329, 10, -4 }, { -19323, 10, -4 }, { -15381, 10, -4 }, { -18486, 10, -4 }, { -322, 10, -3 }, { -19056, 10, -4 }, { -7671, 10, -4 }, { -14137, 10, -4 }, { -1193, 10, -4 }, { 2693, 10, -4 }, { -16187, 10, -4 }, { 22829, 10, -4 }, { 23844, 10, -4 }, { 5083, 10, -4 }, { -23874, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043D071000000001" }, { 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 { 520863, 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 { 20297, 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 { "1 1 18054224319747498139", "12423570 1 13675518514544743371", "13296909 8 18194373771577433456", "13380537 58 18200866366090741962", "13538477 17 18335131007939232496", "13583140 156 17344598618334446642", "13764800 53 18341900683936008913", "13898156 1 18189036729019418842", "14181834 199 17767388102717536759", "14251711 518 18189060961182789140", "14617773 55 18115295821323417958", "14648413 74 17401212170952651969", "14817 1 16449876575243428882", "15279308 10 18186800322447520100", "15490181 8 18195242226675746587", "15534591 1 17897185687079275156", "15775835 57 18113910359257864596", "15852999 172 17988917834567896774", "15906896 17 18334299807298282019", "16752209 62 18341040930136150727", "16945 1 18413666907081359112", "17357990 137 18262521386150125544", "19868273 325 18267304428917943689", "20510252 161 18200310055834955147", "20711985 344 18198345263053267359", "21296965 12 18187362074168343525", "21524375 3 18335703780488180113", "22112679 90 18260820549020138824", "22802520 49 17846229842644130686", "228727 97 17898855917950388182", "23402539 116 18129359635968173687", "23419403 2 16767561816042135763", "23526113 38 17203612562566815594", "23557571 272 17986676076714894736", "23559900 14 18060137618864137074", "23598291 2 18113616798707088414", "23598294 1 18338240482456827835", "2748010 2 18270977760102209703", "305870 269 17981597174327864721", "458136 41 18055938514663235939", "6442390 28 18059031505396938595", "6992083 37 18043790023393499114", "7364860 26 17552071801807161025", "7615 1 17969209191961638240", "77492 1 18041273365641628266", "81228 2 18127406976252929963", "88987 49 18343017835068231360", "90525 40 18408603664720609902" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3234, 10, -1 }, { 527, 10, -2 }, { 288, 10, -2 }, { 137, 10, -2 }, { 122, 10, -2 }, { 174, 10, -2 }, { 9, 10, -2 }, { -275, 10, -2 }, { -14, 10, -2 }, { -223, 10, -2 }, { 66, 10, -2 }, { 73, 10, -2 }, { -23, 10, -2 }, { -85, 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 { 655489, 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 { 191, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 11, 7, 10, 2, 9, 8, 5, 6, 3, 4 } } } } }, 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 { "17", "1 -0.53", "10 0.14", "11 0.14", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "3 0.14", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "4 -0.17", "8 -0.28", "9 0.03" } }, { 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 { 3, 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 { "4", "1 1 donor", "3 8 10 11 hydrophobe", "4 2 5 6 7 hydrophobe", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 13 } } }