PC-Compounds ::= { { id { id cid 65038881 }, 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 }, element { cl, o, o, o, 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, h }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20 }, aid2 { 17, 14, 6, 6, 7, 14, 27, 18, 8, 9, 10, 11, 21, 22, 12, 23, 24, 13, 25, 26, 28, 29, 30, 31, 32, 33, 34, 35, 36, 15, 16, 17, 18, 37, 19, 20, 20, 38, 39 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, 39 }, conformers { { x { { -5779, 10, -4 }, { 979, 10, -3 }, { -49679, 10, -4 }, { -31934, 10, -4 }, { 1329, 10, -3 }, { -3752, 10, -3 }, { 27613, 10, -4 }, { 30029, 10, -4 }, { 34523, 10, -4 }, { 3318, 10, -3 }, { 23791, 10, -4 }, { 32713, 10, -4 }, { 48189, 10, -4 }, { 5614, 10, -4 }, { -8766, 10, -4 }, { -16306, 10, -4 }, { -14763, 10, -4 }, { -29844, 10, -4 }, { -28301, 10, -4 }, { -3584, 10, -3 }, { 40808, 10, -4 }, { 26419, 10, -4 }, { 45275, 10, -4 }, { 31066, 10, -4 }, { 27886, 10, -4 }, { 30827, 10, -4 }, { 8923, 10, -4 }, { 28323, 10, -4 }, { 25404, 10, -4 }, { 13002, 10, -4 }, { 37336, 10, -4 }, { 37526, 10, -4 }, { 22148, 10, -4 }, { 51107, 10, -4 }, { 51003, 10, -4 }, { 54071, 10, -4 }, { -11466, 10, -4 }, { -3312, 10, -3 }, { -46357, 10, -4 } }, y { { -33944, 10, -4 }, { -10867, 10, -4 }, { 15092, 10, -4 }, { 27047, 10, -4 }, { 1524, 10, -4 }, { 15982, 10, -4 }, { 3442, 10, -4 }, { 11053, 10, -4 }, { -1048, 10, -3 }, { 11818, 10, -4 }, { 24948, 10, -4 }, { -19138, 10, -4 }, { 14571, 10, -4 }, { -556, 10, -3 }, { -6842, 10, -4 }, { 4834, 10, -4 }, { -19257, 10, -4 }, { 4095, 10, -4 }, { -19998, 10, -4 }, { -8322, 10, -4 }, { 12023, 10, -4 }, { 5192, 10, -4 }, { -9228, 10, -4 }, { -163, 10, -2 }, { 21409, 10, -4 }, { 6828, 10, -4 }, { 5388, 10, -4 }, { 31951, 10, -4 }, { 28995, 10, -4 }, { 24671, 10, -4 }, { -28934, 10, -4 }, { -14698, 10, -4 }, { -20807, 10, -4 }, { 20271, 10, -4 }, { 20546, 10, -4 }, { 5368, 10, -4 }, { 14421, 10, -4 }, { -29597, 10, -4 }, { -928, 10, -3 } }, z { { 2187, 10, -4 }, { 16721, 10, -4 }, { -5657, 10, -4 }, { -75, 10, -3 }, { -2547, 10, -4 }, { -269, 10, -3 }, { -656, 10, -4 }, { 12707, 10, -4 }, { -227, 10, -4 }, { -12537, 10, -4 }, { 13722, 10, -4 }, { -12666, 10, -4 }, { -12156, 10, -4 }, { 6463, 10, -4 }, { 2963, 10, -4 }, { 1791, 10, -4 }, { 854, 10, -4 }, { -149, 10, -3 }, { -243, 10, -3 }, { -3602, 10, -4 }, { 14498, 10, -4 }, { 21226, 10, -4 }, { 1539, 10, -4 }, { 8383, 10, -4 }, { -13162, 10, -4 }, { -22025, 10, -4 }, { -10871, 10, -4 }, { 6653, 10, -4 }, { 23771, 10, -4 }, { 11951, 10, -4 }, { -11047, 10, -4 }, { -21423, 10, -4 }, { -14953, 10, -4 }, { -33, 10, -2 }, { -20897, 10, -4 }, { -12543, 10, -4 }, { 353, 10, -3 }, { -4109, 10, -4 }, { -6176, 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 "03E06A2100000001" }, { 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 { 551733, 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 { 45753, 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 { "10498660 4 18335413578270188917", "10608611 8 18342451590474038944", "10646746 165 18338507633933916616", "10764073 3 17909791433747821288", "11715629 250 18200023096306242184", "12173636 292 18410282640778030319", "12500047 106 18411702131695604294", "12553582 1 17543918261410031211", "12788726 201 17608091188829701755", "14178342 30 18118951732082960082", "16945 1 18121781891733925010", "17134986 127 18263079920708413583", "1741750 31 18408877447695470491", "18186145 218 18262230036827167823", "20361792 2 14548748330031326034", "20510252 161 18342172323759462595", "20645477 56 18410856590121350609", "20645477 70 16917078810208397756", "20671657 1 18122616155293778035", "20671657 53 13183014129560012507", "20871999 31 18341333396055159927", "21524375 3 18263358110335634795", "21864079 5 17095239207106463108", "22393880 68 18201444731066819982", "23366157 5 17971467399957077003", "23557571 272 18269281329355136380", "23559900 14 18202278100656075714", "474 4 17458347484887832196", "495365 180 17632001014473969266", "5161694 15 18272377442662126958", "6049 1 17986120835963629480", "633830 44 17821731628276510478", "7364860 26 18122897634317568659", "7399639 24 17768243866524600858", "7808743 9 18188213203368793116", "81228 2 18045780349856520803", "9709674 26 18271526506556767118" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38589, 10, -2 }, { 875, 10, -2 }, { 311, 10, -2 }, { 12, 10, -1 }, { 45, 10, -2 }, { 63, 10, -2 }, { 15, 10, -2 }, { -444, 10, -2 }, { -301, 10, -2 }, { 134, 10, -2 }, { 12, 10, -2 }, { -132, 10, -2 }, { -21, 10, -2 }, { 75, 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 { 779459, 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 { 2275, 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, 2, 5, 6, 4, 3 } } } } }, 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 { "18", "1 -0.18", "14 0.54", "15 0.09", "16 -0.15", "17 0.18", "18 0.13", "19 -0.15", "2 -0.57", "20 -0.15", "27 0.37", "3 -0.52", "37 0.15", "38 0.15", "39 0.15", "4 -0.52", "5 -0.73", "6 0.91", "7 0.3" } }, { 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 { "9", "1 11 hydrophobe", "1 12 hydrophobe", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "6 15 16 17 18 19 20 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 } } }