PC-Compounds ::= { { id { id cid 53383331 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, o, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 34, 34, 35, 35, 36 }, aid2 { 14, 18, 30, 36, 7, 14, 48, 13, 17, 18, 21, 22, 8, 9, 37, 10, 38, 39, 11, 40, 41, 12, 42, 43, 12, 44, 45, 46, 47, 14, 15, 49, 16, 19, 20, 23, 21, 24, 22, 25, 50, 26, 27, 28, 30, 29, 51, 31, 52, 26, 53, 54, 32, 55, 33, 56, 32, 57, 34, 33, 58, 59, 60, 35, 61, 36, 62, 63 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 15, below 49, parity any, type tetrahedral } }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -1438, 10, -3 }, { 15883, 10, -4 }, { 39413, 10, -4 }, { -31194, 10, -4 }, { 2344, 10, -4 }, { 23054, 10, -4 }, { -42285, 10, -4 }, { -53117, 10, -4 }, { -48034, 10, -4 }, { -60789, 10, -4 }, { -55713, 10, -4 }, { -66507, 10, -4 }, { -8382, 10, -4 }, { -18066, 10, -4 }, { -307, 10, -3 }, { 6252, 10, -4 }, { 695, 10, -4 }, { 13903, 10, -4 }, { -779, 10, -3 }, { 10852, 10, -4 }, { 11082, 10, -4 }, { 24761, 10, -4 }, { 11111, 10, -4 }, { -10955, 10, -4 }, { -3268, 10, -4 }, { 5993, 10, -4 }, { 20174, 10, -4 }, { 9694, 10, -4 }, { 20372, 10, -4 }, { 37759, 10, -4 }, { -12227, 10, -4 }, { 24894, 10, -4 }, { -1905, 10, -4 }, { 49124, 10, -4 }, { 58352, 10, -4 }, { 51969, 10, -4 }, { -38367, 10, -4 }, { -48679, 10, -4 }, { -6022, 10, -3 }, { -54846, 10, -4 }, { -40046, 10, -4 }, { -54229, 10, -4 }, { -68949, 10, -4 }, { -60305, 10, -4 }, { -48749, 10, -4 }, { -74285, 10, -4 }, { -71336, 10, -4 }, { -33233, 10, -4 }, { -13691, 10, -4 }, { -14941, 10, -4 }, { 765, 10, -3 }, { -19464, 10, -4 }, { -6932, 10, -4 }, { 9392, 10, -4 }, { 23844, 10, -4 }, { 17732, 10, -4 }, { 23965, 10, -4 }, { -21312, 10, -4 }, { 32082, 10, -4 }, { -2871, 10, -4 }, { 50639, 10, -4 }, { 68397, 10, -4 }, { 54836, 10, -4 } }, y { { 4608, 10, -4 }, { -566, 10, -3 }, { 502, 10, -4 }, { -2876, 10, -4 }, { 6765, 10, -4 }, { 25936, 10, -4 }, { -113, 10, -3 }, { -11695, 10, -4 }, { 13042, 10, -4 }, { -9333, 10, -4 }, { 15363, 10, -4 }, { 4795, 10, -4 }, { -3114, 10, -4 }, { 164, 10, -4 }, { -17218, 10, -4 }, { -2238, 10, -3 }, { 19073, 10, -4 }, { 4177, 10, -4 }, { -25048, 10, -4 }, { -35673, 10, -4 }, { 28433, 10, -4 }, { 14711, 10, -4 }, { -14643, 10, -4 }, { 22188, 10, -4 }, { -38119, 10, -4 }, { -43411, 10, -4 }, { -40836, 10, -4 }, { 40736, 10, -4 }, { -19935, 10, -4 }, { 12273, 10, -4 }, { 34465, 10, -4 }, { -33006, 10, -4 }, { 43753, 10, -4 }, { 19967, 10, -4 }, { 12442, 10, -4 }, { 684, 10, -4 }, { -2523, 10, -4 }, { -21723, 10, -4 }, { -11499, 10, -4 }, { 147, 10, -2 }, { 20505, 10, -4 }, { -11058, 10, -4 }, { -1661, 10, -3 }, { 25313, 10, -4 }, { 15246, 10, -4 }, { 5945, 10, -4 }, { 6357, 10, -4 }, { -6089, 10, -4 }, { -2891, 10, -4 }, { -21679, 10, -4 }, { -4605, 10, -4 }, { 15501, 10, -4 }, { -44217, 10, -4 }, { -53652, 10, -4 }, { -51029, 10, -4 }, { 48056, 10, -4 }, { -1389, 10, -3 }, { 36778, 10, -4 }, { -37128, 10, -4 }, { 53315, 10, -4 }, { 29779, 10, -4 }, { 15237, 10, -4 }, { -8095, 10, -4 } }, z { { -20295, 10, -4 }, { -12671, 10, -4 }, { -18194, 10, -4 }, { -6125, 10, -4 }, { 1685, 10, -4 }, { 1284, 10, -4 }, { -15239, 10, -4 }, { -12819, 10, -4 }, { -14272, 10, -4 }, { 191, 10, -4 }, { -1259, 10, -4 }, { 871, 10, -4 }, { 1861, 10, -4 }, { -9442, 10, -4 }, { 788, 10, -4 }, { 9935, 10, -4 }, { 8609, 10, -4 }, { -5638, 10, -4 }, { -975, 10, -3 }, { 837, 10, -3 }, { 8059, 10, -4 }, { -4936, 10, -4 }, { 206, 10, -2 }, { 15804, 10, -4 }, { -11289, 10, -4 }, { -2296, 10, -4 }, { 17517, 10, -4 }, { 14643, 10, -4 }, { 29594, 10, -4 }, { -11604, 10, -4 }, { 22326, 10, -4 }, { 28055, 10, -4 }, { 21738, 10, -4 }, { -12533, 10, -4 }, { -20183, 10, -4 }, { -23385, 10, -4 }, { -25392, 10, -4 }, { -1265, 10, -3 }, { -21183, 10, -4 }, { -22716, 10, -4 }, { -15142, 10, -4 }, { 8803, 10, -4 }, { 973, 10, -4 }, { -1441, 10, -4 }, { 7214, 10, -4 }, { -678, 10, -3 }, { 10583, 10, -4 }, { 3289, 10, -4 }, { 11436, 10, -4 }, { -17163, 10, -4 }, { 22745, 10, -4 }, { 16473, 10, -4 }, { -19497, 10, -4 }, { -3694, 10, -4 }, { 16511, 10, -4 }, { 14282, 10, -4 }, { 37872, 10, -4 }, { 27811, 10, -4 }, { 35076, 10, -4 }, { 26792, 10, -4 }, { -8261, 10, -4 }, { -23011, 10, -4 }, { -28986, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E90A300000001" }, { 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 { 1021784, 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 { 55901, 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 { "10165383 225 18260269685294788021", "10305334 12 17549778560191998896", "10675989 125 18409732872253670964", "10721379 63 17678454165076698534", "1100329 8 18051946372320329370", "11421498 54 18340775840654690601", "11578080 2 17759533552716368628", "11582403 64 15750297106724328462", "11763715 3 17627192759551986526", "12058002 1 17907341824129301180", "12156800 1 17487611919095782376", "12160290 23 17103655092765525831", "12293681 160 18339933696462897760", "12597179 24 16950572098637416195", "12788726 201 18129951078529096332", "133893 2 17606694513109822654", "13636023 51 17749380418085489919", "14028597 1 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"Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70831, 10, -2 }, { 1054, 10, -2 }, { 584, 10, -2 }, { 265, 10, -2 }, { 1214, 10, -2 }, { 15, 10, -1 }, { 104, 10, -2 }, { -341, 10, -2 }, { -795, 10, -2 }, { -334, 10, -2 }, { 435, 10, -2 }, { -256, 10, -2 }, { 12, 10, -2 }, { -3, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1581469, 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 { 3712, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 45, 10, 48, 54, 16, 43, 22, 18, 41, 60, 14, 34, 58, 33, 56, 32, 42, 26, 52, 30, 25, 62, 15, 39, 27, 44, 50, 57, 13, 12, 38, 51, 2, 36, 23, 61, 40, 3, 20, 55, 47, 6, 59, 7, 5, 28, 46, 11, 31, 4, 37, 19, 35, 17, 21, 8, 49, 9, 29, 24 } } } } }, 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 { "44", "1 -0.57", "13 0.5", "14 0.57", "15 -0.14", "17 0.12", "18 0.63", "19 -0.15", "2 -0.57", "21 0.18", "22 0.53", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.28", "30 0.05", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.01", "4 -0.73", "48 0.37", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.63", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "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 { 72, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 acceptor", "5 3 30 34 35 36 rings", "6 15 16 19 20 25 26 rings", "6 16 20 23 27 29 32 rings", "6 17 21 24 28 31 33 rings", "6 5 6 17 18 21 22 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }