PC-Compounds ::= { { id { id cid 68224568 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 12, 34, 11, 15, 20, 7, 9, 11, 15, 19, 31, 8, 13, 12, 14, 16, 22, 23, 11, 12, 15, 17, 24, 18, 25, 26, 27, 28, 18, 29, 30, 20, 32, 33, 21, 35, 36, 37 }, order { single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { -7822, 10, -4 }, { 2509, 10, -4 }, { -22197, 10, -4 }, { -42938, 10, -4 }, { 20081, 10, -4 }, { -24974, 10, -4 }, { 24439, 10, -4 }, { 14876, 10, -4 }, { 301, 10, -2 }, { -3477, 10, -4 }, { 6582, 10, -4 }, { 546, 10, -4 }, { 38092, 10, -4 }, { 192, 10, -2 }, { -17828, 10, -4 }, { 35681, 10, -4 }, { 42205, 10, -4 }, { 32758, 10, -4 }, { -39199, 10, -4 }, { -47459, 10, -4 }, { -61177, 10, -4 }, { 37977, 10, -4 }, { 25535, 10, -4 }, { 45979, 10, -4 }, { 12089, 10, -4 }, { 43065, 10, -4 }, { 40522, 10, -4 }, { 27699, 10, -4 }, { 52786, 10, -4 }, { 35902, 10, -4 }, { -2021, 10, -3 }, { -41484, 10, -4 }, { -41905, 10, -4 }, { -1702, 10, -3 }, { -60305, 10, -4 }, { -65881, 10, -4 }, { -67353, 10, -4 } }, y { { -19091, 10, -4 }, { 27468, 10, -4 }, { 14349, 10, -4 }, { -17016, 10, -4 }, { 12393, 10, -4 }, { 351, 10, -3 }, { -1199, 10, -4 }, { -11473, 10, -4 }, { 23041, 10, -4 }, { 4705, 10, -4 }, { 15842, 10, -4 }, { -8121, 10, -4 }, { -4562, 10, -4 }, { -24863, 10, -4 }, { 8103, 10, -4 }, { 25289, 10, -4 }, { -17877, 10, -4 }, { -28034, 10, -4 }, { 56, 10, -2 }, { -5548, 10, -4 }, { -2514, 10, -4 }, { 20855, 10, -4 }, { 32404, 10, -4 }, { 2888, 10, -4 }, { -33094, 10, -4 }, { 33371, 10, -4 }, { 16478, 10, -4 }, { 28236, 10, -4 }, { -2028, 10, -3 }, { -38417, 10, -4 }, { -1555, 10, -4 }, { 6237, 10, -4 }, { 15042, 10, -4 }, { -16048, 10, -4 }, { 4497, 10, -4 }, { -1172, 10, -3 }, { 179, 10, -3 } }, z { { -1647, 10, -4 }, { -2896, 10, -4 }, { -12809, 10, -4 }, { 2604, 10, -4 }, { -1631, 10, -4 }, { 765, 10, -3 }, { -998, 10, -4 }, { -105, 10, -3 }, { -1544, 10, -4 }, { -2402, 10, -4 }, { -2331, 10, -4 }, { -1752, 10, -4 }, { -318, 10, -4 }, { -418, 10, -4 }, { -3221, 10, -4 }, { 12357, 10, -4 }, { 302, 10, -4 }, { 254, 10, -4 }, { 9153, 10, -4 }, { 3073, 10, -4 }, { -2377, 10, -4 }, { -8836, 10, -4 }, { -496, 10, -3 }, { -422, 10, -4 }, { -439, 10, -4 }, { 12165, 10, -4 }, { 16631, 10, -4 }, { 19262, 10, -4 }, { 782, 10, -4 }, { 725, 10, -4 }, { 15059, 10, -4 }, { 19829, 10, -4 }, { 4321, 10, -4 }, { -235, 10, -3 }, { -10713, 10, -4 }, { -5934, 10, -4 }, { 5543, 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 "0411063800000001" }, { 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 { 564005, 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 { 35547, 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 { "10366900 7 18041293075225697690", "10411042 1 18122627159026669310", "10493431 412 18053098707867559424", "10967382 1 18410293636062794604", "11680986 33 18263655102586223779", "12107183 9 17838348384794191897", "12236239 1 17847059974345088045", "12403259 226 18264203600364791692", "12553582 1 18268985406720644646", "13140716 1 18339637949515383090", "13533116 47 18343584058087399785", "13862211 1 18336828576810512658", "14178342 30 18053372481983212992", "14787075 74 18114755849693307330", "14790565 3 17614853236911812332", "14955137 171 17988648441756299878", "15042514 8 17689715260400888658", "15196674 1 18337112258940827973", "15475509 84 17986684657785791985", "15536298 74 18341898523298322875", "16945 1 18339916014261628292", "18785283 64 18336262431680770680", "19591789 44 18409450280105239878", "200 152 18271803498093301687", "20028762 73 18202278096304106527", "20645477 70 18334010597005842789", "20739085 24 18261953059008478052", "21267235 1 18338805507365191390", "221490 88 18334866038632960955", "22182313 1 18115290229155017565", "2334 1 18194678396649389276", "23559900 14 18260553350219230035", "2748010 2 18262223422788970476", "2871803 45 18040715827510744555", "31174 14 18411979135679957404", "3286 77 18337394850609224092", "33824 294 18409449223416236345", "3421961 26 18410573968124562912", "350125 39 18410293644584189884", "42630746 31 18342455975994467528", "5104073 3 18412834590376094395", "5283173 99 17968648308299437205", "58807428 26 18267566087754490152", "59755656 215 18409168844162711884", "7364860 26 18413670219170959736", "9709674 26 18188497994508493379" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39873, 10, -2 }, { 991, 10, -2 }, { 307, 10, -2 }, { 83, 10, -2 }, { 1361, 10, -2 }, { 25, 10, -2 }, { -6, 10, -2 }, { -265, 10, -2 }, { -127, 10, -2 }, { -379, 10, -2 }, { -15, 10, -2 }, { 15, 10, -2 }, { 32, 10, -2 }, { 56, 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 { 845712, 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 { 2216, 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, 6, 19, 20, 8, 15, 7, 18, 21, 4, 17, 22, 3, 9, 12, 16, 14, 5, 2, 11, 23, 13, 10 } } } } }, 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 { "26", "1 -0.53", "10 0.03", "11 0.62", "12 0.05", "13 -0.15", "14 -0.15", "15 0.62", "17 -0.15", "18 -0.15", "19 0.36", "2 -0.57", "20 0.45", "21 0.06", "24 0.15", "25 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.37", "34 0.45", "4 -0.57", "5 -0.48", "6 -0.73", "7 0.12", "8 0.03", "9 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 { 5, 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 { "7", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 5 7 8 10 11 12 rings", "6 7 8 13 14 17 18 rings" } } }, count { heavy-atom 21, 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 21 } } }