PC-Compounds ::= { { id { id cid 71117926 }, 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 }, element { 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 8, 4, 7, 8, 5, 6, 10, 5, 27, 28, 29, 30, 8, 11, 9, 31, 32, 13, 33, 34, 12, 35, 12, 36, 16, 14, 15, 17, 37, 18, 38, 20, 19, 39, 19, 40, 41, 21, 22, 23, 24, 42, 25, 43, 26, 44, 26, 45, 46 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, triple, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -1605, 10, -3 }, { -23363, 10, -4 }, { 3348, 10, -4 }, { -20079, 10, -4 }, { -6689, 10, -4 }, { 69, 10, -4 }, { -37468, 10, -4 }, { -13519, 10, -4 }, { -43871, 10, -4 }, { 16767, 10, -4 }, { 11931, 10, -4 }, { 22417, 10, -4 }, { -58441, 10, -4 }, { -6827, 10, -3 }, { -62077, 10, -4 }, { 36306, 10, -4 }, { -81739, 10, -4 }, { -75544, 10, -4 }, { -85374, 10, -4 }, { 4803, 10, -3 }, { 6199, 10, -3 }, { 71365, 10, -4 }, { 66227, 10, -4 }, { 84979, 10, -4 }, { 79839, 10, -4 }, { 89215, 10, -4 }, { -19846, 10, -4 }, { -27987, 10, -4 }, { -727, 10, -3 }, { -3402, 10, -4 }, { -38441, 10, -4 }, { -42621, 10, -4 }, { -38397, 10, -4 }, { -4289, 10, -3 }, { 21173, 10, -4 }, { 1288, 10, -3 }, { -65557, 10, -4 }, { -54507, 10, -4 }, { -89393, 10, -4 }, { -78376, 10, -4 }, { -9586, 10, -3 }, { 68219, 10, -4 }, { 59042, 10, -4 }, { 9228, 10, -3 }, { 83141, 10, -4 }, { 99814, 10, -4 } }, y { { 11811, 10, -4 }, { -841, 10, -3 }, { -15942, 10, -4 }, { -20117, 10, -4 }, { -26304, 10, -4 }, { -3205, 10, -4 }, { -5498, 10, -4 }, { 975, 10, -4 }, { 1235, 10, -4 }, { -17143, 10, -4 }, { 3867, 10, -4 }, { -4895, 10, -4 }, { 454, 10, -3 }, { -4754, 10, -4 }, { 16892, 10, -4 }, { -1907, 10, -4 }, { -1696, 10, -4 }, { 19951, 10, -4 }, { 10658, 10, -4 }, { 618, 10, -4 }, { 3623, 10, -4 }, { -5251, 10, -4 }, { 15426, 10, -4 }, { -2319, 10, -4 }, { 1836, 10, -3 }, { 9486, 10, -4 }, { -16688, 10, -4 }, { -27631, 10, -4 }, { -31262, 10, -4 }, { -33535, 10, -4 }, { 1057, 10, -4 }, { -1484, 10, -3 }, { 10414, 10, -4 }, { -5187, 10, -4 }, { -26502, 10, -4 }, { 14247, 10, -4 }, { -14418, 10, -4 }, { 24205, 10, -4 }, { -8934, 10, -4 }, { 29567, 10, -4 }, { 1304, 10, -3 }, { -14494, 10, -4 }, { 22443, 10, -4 }, { -9227, 10, -4 }, { 27551, 10, -4 }, { 1177, 10, -3 } }, z { { 12466, 10, -4 }, { 3581, 10, -4 }, { 388, 10, -4 }, { -4668, 10, -4 }, { -864, 10, -4 }, { 4359, 10, -4 }, { 5619, 10, -4 }, { 7229, 10, -4 }, { -6495, 10, -4 }, { -1635, 10, -4 }, { 5049, 10, -4 }, { 12, 10, -2 }, { -4373, 10, -4 }, { -7773, 10, -4 }, { 987, 10, -4 }, { 377, 10, -4 }, { -5812, 10, -4 }, { 2949, 10, -4 }, { -452, 10, -4 }, { -32, 10, -3 }, { -1152, 10, -4 }, { 4134, 10, -4 }, { -7255, 10, -4 }, { 3318, 10, -4 }, { -8073, 10, -4 }, { -2786, 10, -4 }, { -15084, 10, -4 }, { -3699, 10, -4 }, { 8891, 10, -4 }, { -8392, 10, -4 }, { 14361, 10, -4 }, { 815, 10, -3 }, { -9017, 10, -4 }, { -15346, 10, -4 }, { -4815, 10, -4 }, { 7955, 10, -4 }, { -11939, 10, -4 }, { 3693, 10, -4 }, { -8454, 10, -4 }, { 7128, 10, -4 }, { 1077, 10, -4 }, { 8921, 10, -4 }, { -11424, 10, -4 }, { 7433, 10, -4 }, { -12825, 10, -4 }, { -3422, 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 "043D2C6600000001" }, { 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 { 451907, 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 { 30549, 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 { "10 15 17385442115797613505", "10050765 1 18054501684355850784", "10076449 9 17346599686341395793", "10165383 225 18409445878412244295", "10369192 42 18413103944970945909", "10391435 84 13398334798868307854", "106641 1 12179848307879991574", "11135609 127 18271522122402706832", "11135609 99 9006473036856258057", "11315181 36 17346603009997437778", "12236239 1 18187364376919868506", "12643181 29 12679172830569442637", "12838862 33 18341036467590991360", "13248334 5 18050005493791062043", "13540713 4 17271993548287682674", "13540713 5 17272024068304182522", "14118638 360 16199879370874144166", "14123256 10 17561081401711224056", "14178184 131 8357954681461332849", "14251764 46 18408040710820004139", "14428016 86 18409451371142704718", "15461852 350 18202282545842050543", "155225 1 18408322164839330341", "15690457 1 10375871870706034556", "15840311 113 17894353293945265252", "15849732 13 18113900476543034390", "16989713 51 17630600335883177743", "1818759 1 11095884886453524573", "18643901 69 12463575080014562977", "19301679 30 11531023172462653616", "20505436 4 18260259759293811090", "20554085 129 18060125541063329362", "21150785 3 17632578249129790917", "21267235 1 8790886285422505842", 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TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51924, 10, -2 }, { 3057, 10, -2 }, { 194, 10, -2 }, { 84, 10, -2 }, { 119, 10, -1 }, { 4, 10, -1 }, { -1, 10, -2 }, { -1741, 10, -2 }, { 476, 10, -2 }, { -69, 10, -2 }, { 17, 10, -2 }, { -13, 10, -2 }, { -1, 10, -1 }, { -131, 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 { 1131547, 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 { 2814, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2, 6, 5, 4, 7, 3, 8 } } } } }, 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 { "38", "1 -0.57", "10 -0.3", "11 -0.15", "12 0.02", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.02", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.66", "20 -0.07", "21 0.07", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 0.05", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.3", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.26", "6 -0.24", "7 0.3", "8 0.71", "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 { 36, 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 { "6", "1 1 acceptor", "1 3 cation", "5 3 6 10 11 12 rings", "6 13 14 15 17 18 19 rings", "6 2 3 4 5 6 8 rings", "6 21 22 23 24 25 26 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 1 } } }