PC-Compounds ::= { { id { id cid 67479861 }, 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 { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 18, 18, 19, 19, 20 }, aid2 { 15, 14, 17, 10, 11, 14, 7, 12, 13, 17, 37, 38, 8, 9, 21, 10, 22, 23, 11, 24, 25, 26, 27, 28, 29, 15, 16, 30, 31, 32, 17, 18, 19, 33, 20, 34, 20, 35, 36 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 { { -30073, 10, -4 }, { 44239, 10, -4 }, { 476, 10, -2 }, { 25373, 10, -4 }, { -14583, 10, -4 }, { 53345, 10, -4 }, { -3147, 10, -4 }, { 3758, 10, -4 }, { 6613, 10, -4 }, { 16527, 10, -4 }, { 1936, 10, -3 }, { -27522, 10, -4 }, { -12323, 10, -4 }, { 38591, 10, -4 }, { -35598, 10, -4 }, { -32304, 10, -4 }, { 46999, 10, -4 }, { -48456, 10, -4 }, { -45162, 10, -4 }, { -53239, 10, -4 }, { -6347, 10, -4 }, { -2841, 10, -4 }, { 6411, 10, -4 }, { 9502, 10, -4 }, { 1834, 10, -4 }, { 14164, 10, -4 }, { 21639, 10, -4 }, { 2627, 10, -3 }, { 17086, 10, -4 }, { -1883, 10, -4 }, { -18086, 10, -4 }, { -15638, 10, -4 }, { -26114, 10, -4 }, { -54877, 10, -4 }, { -48885, 10, -4 }, { -6325, 10, -3 }, { 52263, 10, -4 }, { 59381, 10, -4 } }, y { { -24626, 10, -4 }, { -163, 10, -2 }, { 11334, 10, -4 }, { -3255, 10, -4 }, { 802, 10, -4 }, { 108, 10, -2 }, { -127, 10, -4 }, { -13683, 10, -4 }, { 11321, 10, -4 }, { -14551, 10, -4 }, { 10011, 10, -4 }, { 2529, 10, -4 }, { -29, 10, -4 }, { -5562, 10, -4 }, { -8401, 10, -4 }, { 15498, 10, -4 }, { 6451, 10, -4 }, { -6361, 10, -4 }, { 17539, 10, -4 }, { 6609, 10, -4 }, { 683, 10, -4 }, { -21865, 10, -4 }, { -15496, 10, -4 }, { 11568, 10, -4 }, { 20962, 10, -4 }, { -14276, 10, -4 }, { -2403, 10, -3 }, { 18025, 10, -4 }, { 1115, 10, -3 }, { -1573, 10, -4 }, { -831, 10, -3 }, { 9234, 10, -4 }, { 24105, 10, -4 }, { -14769, 10, -4 }, { 27638, 10, -4 }, { 8199, 10, -4 }, { 6121, 10, -4 }, { 18953, 10, -4 } }, z { { 1596, 10, -4 }, { 299, 10, -4 }, { 11962, 10, -4 }, { -4839, 10, -4 }, { 7622, 10, -4 }, { -10574, 10, -4 }, { -1204, 10, -4 }, { 674, 10, -4 }, { 1735, 10, -4 }, { -764, 10, -3 }, { -6574, 10, -4 }, { 2582, 10, -4 }, { 22036, 10, -4 }, { -1312, 10, -4 }, { -56, 10, -3 }, { 717, 10, -4 }, { 772, 10, -4 }, { -5567, 10, -4 }, { -4291, 10, -4 }, { -7433, 10, -4 }, { -11688, 10, -4 }, { -2324, 10, -4 }, { 11147, 10, -4 }, { 12303, 10, -4 }, { -39, 10, -3 }, { -18344, 10, -4 }, { -5658, 10, -4 }, { -3871, 10, -4 }, { -17241, 10, -4 }, { 24878, 10, -4 }, { 26304, 10, -4 }, { 26861, 10, -4 }, { 3126, 10, -4 }, { -8065, 10, -4 }, { -5745, 10, -4 }, { -11332, 10, -4 }, { -19517, 10, -4 }, { -10393, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0405A93500000001" }, { 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 { 639583, 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 { 30447, 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 { "10014705 185 18259985959660164229", "10366900 7 16845856788809423546", "11128504 68 15339116866474647392", "11315181 36 17632298973250182392", "11370993 70 18412261723016580039", "11401426 45 18334856121310465493", "117890 112 18113054935053481900", "12236239 1 17775846800578412509", "12403259 415 18200595911926409464", "12596602 18 16081374080763370904", "12670546 56 16588015801874326812", "128620 24 16917071048775264741", "13533116 47 18059294266995710718", "13583140 156 18130502041202102522", "14251764 38 18409450318633871161", "14528608 73 18343865528521372660", "15196674 1 18410856542502365406", "15375358 24 18186809066948083466", "15463212 79 18113610188795085819", "15788980 27 18186804668653743371", "17349148 13 17632584842047086472", "17834072 14 18413390929710220970", "17834072 33 18131064935262978860", "18222031 100 13829838106965991289", "19489759 90 18334292076093014993", "200 152 17703789219620487073", "20645477 56 18408324376478202441", "20645477 70 18339925905513698166", "2297311 6 9151174298492954459", "23402539 116 17385438834627280909", "23402655 69 18340768157063472453", "23557571 272 18272660034256637389", "23559900 14 18341895160908889178", "300161 21 18407754846196786988", "3004659 81 18334576798814243414", "34797466 226 17203331147445743284", "34934 24 18335698321526847755", "351380 180 18259983773173787429", "3545911 37 18412267233353625429", "4214541 1 18409730655796792877", "5104073 3 18411702054064518203", "5283173 99 18338513036976823225", "542803 24 17822012012220634868", "59755656 520 16370724834216188859", "633830 44 17095529504225372634", "9709674 26 18342746195662133063", "9971528 1 17894915101178695388" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38678, 10, -2 }, { 1207, 10, -2 }, { 19, 10, -1 }, { 111, 10, -2 }, { 521, 10, -2 }, { 59, 10, -2 }, { -54, 10, -2 }, { -265, 10, -2 }, { 227, 10, -2 }, { -88, 10, -2 }, { 13, 10, -2 }, { 3, 10, -2 }, { -1, 10, -1 }, { 31, 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 { 798857, 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 { 2217, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 70, 22, 15, 4, 69, 58, 46, 71, 37, 49, 35, 38, 66, 21, 68, 32, 13, 9, 24, 42, 63, 27, 10, 16, 20, 45, 74, 65, 17, 12, 62, 36, 73, 53, 72, 39, 60, 44, 48, 31, 2, 6, 59, 43, 76, 33, 19, 23, 3, 67, 50, 41, 18, 64, 25, 55, 77, 34, 52, 54, 40, 28, 75, 7, 29, 14, 61, 26, 57, 47, 5, 8, 51, 11, 30, 56 } } } } }, 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 { "24", "1 -0.18", "10 0.3", "11 0.3", "12 0.1", "13 0.37", "14 0.63", "15 0.18", "16 -0.15", "17 0.63", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.37", "4 -0.66", "5 -0.84", "6 -0.8", "7 0.37" } }, { 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 { 52, 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 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 donor", "6 12 15 16 18 19 20 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 20, 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 2 } } }