PC-Compounds ::= { { id { id cid 71536389 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17 }, aid2 { 4, 9, 13, 18, 18, 5, 6, 19, 7, 20, 21, 8, 22, 23, 10, 24, 25, 26, 27, 28, 11, 12, 29, 30, 31, 13, 32, 15, 33, 14, 15, 16, 34, 17, 35, 18, 36 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 19, 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 }, conformers { { x { { 19177, 10, -4 }, { -23209, 10, -4 }, { -43554, 10, -4 }, { 26383, 10, -4 }, { 38661, 10, -4 }, { 30006, 10, -4 }, { 34851, 10, -4 }, { 37144, 10, -4 }, { 5611, 10, -4 }, { 47168, 10, -4 }, { -1985, 10, -4 }, { -616, 10, -4 }, { -15793, 10, -4 }, { -2217, 10, -3 }, { -1448, 10, -3 }, { -36606, 10, -4 }, { -43558, 10, -4 }, { -37031, 10, -4 }, { 20312, 10, -4 }, { 45276, 10, -4 }, { 44338, 10, -4 }, { 36164, 10, -4 }, { 20873, 10, -4 }, { 29262, 10, -4 }, { 28329, 10, -4 }, { 38476, 10, -4 }, { 4707, 10, -3 }, { 31361, 10, -4 }, { 52883, 10, -4 }, { 44232, 10, -4 }, { 53733, 10, -4 }, { 2649, 10, -4 }, { 5297, 10, -4 }, { -19129, 10, -4 }, { -41609, 10, -4 }, { -54334, 10, -4 } }, y { { 5337, 10, -4 }, { -13104, 10, -4 }, { -21778, 10, -4 }, { 292, 10, -3 }, { -5655, 10, -4 }, { 16482, 10, -4 }, { -18831, 10, -4 }, { 15441, 10, -4 }, { 6631, 10, -4 }, { -2706, 10, -3 }, { -386, 10, -3 }, { 1848, 10, -3 }, { -2314, 10, -4 }, { 9422, 10, -4 }, { 19891, 10, -4 }, { 10352, 10, -4 }, { 87, 10, -4 }, { -12442, 10, -4 }, { -2673, 10, -4 }, { -44, 10, -4 }, { -7863, 10, -4 }, { 2224, 10, -3 }, { 22394, 10, -4 }, { -16896, 10, -4 }, { -24671, 10, -4 }, { 25412, 10, -4 }, { 10975, 10, -4 }, { 9432, 10, -4 }, { -29528, 10, -4 }, { -36432, 10, -4 }, { -21612, 10, -4 }, { -13218, 10, -4 }, { 26677, 10, -4 }, { 29195, 10, -4 }, { 19475, 10, -4 }, { 706, 10, -4 } }, z { { -8005, 10, -4 }, { 453, 10, -3 }, { 1048, 10, -3 }, { 4091, 10, -4 }, { 771, 10, -4 }, { 10264, 10, -4 }, { -6067, 10, -4 }, { 23642, 10, -4 }, { -6877, 10, -4 }, { -9516, 10, -4 }, { -1748, 10, -4 }, { -10871, 10, -4 }, { -696, 10, -4 }, { -4628, 10, -4 }, { -9757, 10, -4 }, { -3254, 10, -4 }, { 1703, 10, -4 }, { 5938, 10, -4 }, { 11327, 10, -4 }, { -5953, 10, -4 }, { 9876, 10, -4 }, { 3241, 10, -4 }, { 11669, 10, -4 }, { -1529, 10, -3 }, { 528, 10, -4 }, { 27964, 10, -4 }, { 22574, 10, -4 }, { 30731, 10, -4 }, { -512, 10, -4 }, { -14348, 10, -4 }, { -16375, 10, -4 }, { 1237, 10, -4 }, { -14867, 10, -4 }, { -12921, 10, -4 }, { -6307, 10, -4 }, { 276, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04438F0500000001" }, { 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 { 512594, 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 { 30474, 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 { "11132069 177 18259696813908851041", "11370993 144 18202004287553063017", "11543360 7 12396586268797885449", "11552529 35 17488177295605966495", "12032990 46 18333739013338789063", "12507560 40 18343016705186098256", "12892183 10 18131072683637357473", "13296908 3 18334012800086675900", "13533116 47 18202565068616480419", "13583140 156 17988916816518112185", "13675066 3 18411133653971514861", "13911882 115 18336836385271663834", "14022347 108 17603590724601640648", "14252887 29 18335987570441629362", "14289901 80 17845924229851197481", "14866123 147 17405997253903658896", "15342816 4 17095518547695111808", "16752209 62 17458900436225940677", "17804303 29 18337957766424284372", "1813 80 17022903466754464117", "18785283 64 18271232929147855856", "19049666 15 18197203759920531016", "193927 3 17677347116045192283", "20281475 54 18261967309556914077", "20374829 77 18187650146215197582", "21065199 12 18342453763754072472", "21065201 7 18114458981073292218", "21267235 1 18115039536757315611", "21501925 9 18116147955894049485", "2215653 11 18339075978387263615", "22943178 12 18338787940727034396", "23175994 123 17702101370561462798", "23366157 5 16880480556319076005", "23557571 272 18261386762964296792", "23559900 14 18335420132368936996", "2838139 119 16844446013124558657", "31174 14 18131066043929082384", "312425 83 11602809242161463987", "316301 35 18334856104595534882", "3286 77 18202285762624563020", "474 4 14907910408898854037", "5104073 3 18411981334318026944", "6049 1 18339636751024581788", "90316 7 17676757704682638117", "9709674 26 18260837050021090339" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35282, 10, -2 }, { 965, 10, -2 }, { 25, 10, -1 }, { 134, 10, -2 }, { 75, 10, -2 }, { 85, 10, -2 }, { -54, 10, -2 }, { 502, 10, -2 }, { -213, 10, -2 }, { 17, 10, -1 }, { -2, 10, -2 }, { 97, 10, -2 }, { -55, 10, -2 }, { 303, 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 { 734047, 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 { 2015, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 135, 84, 181, 154, 185, 89, 66, 45, 39, 146, 41, 168, 113, 140, 48, 153, 186, 182, 120, 124, 94, 179, 164, 91, 159, 126, 187, 87, 97, 111, 151, 42, 105, 162, 102, 33, 90, 104, 184, 88, 83, 92, 163, 36, 122, 148, 75, 71, 160, 53, 72, 173, 76, 44, 116, 4, 183, 67, 133, 68, 95, 114, 155, 149, 49, 145, 139, 11, 58, 121, 131, 130, 161, 93, 172, 150, 103, 9, 52, 177, 73, 110, 60, 166, 3, 147, 82, 21, 24, 12, 174, 141, 112, 142, 54, 106, 62, 38, 31, 56, 50, 40, 65, 47, 43, 100, 59, 2, 20, 63, 169, 64, 170, 167, 15, 51, 27, 17, 7, 99, 28, 86, 26, 143, 57, 37, 32, 8, 136, 19, 69, 55, 30, 61, 13, 22, 5, 23, 188, 158, 176, 6, 25, 115, 77, 16, 127, 128, 35, 118, 129, 18, 189, 46, 152, 157, 101, 134, 175, 14, 144, 29, 10, 171, 165, 98, 178, 132, 125, 137, 78, 96, 34, 117, 156, 119, 123, 80, 138, 107, 85, 180, 108, 81, 79, 74, 109, 70 } } } } }, 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 -0.36", "11 -0.15", "12 -0.15", "13 0.08", "14 0.03", "15 -0.15", "16 -0.18", "17 -0.14", "18 0.71", "2 -0.23", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 0.28", "9 0.08" } }, { 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 { "6", "1 1 acceptor", "1 10 hydrophobe", "1 3 acceptor", "1 8 hydrophobe", "6 2 13 14 16 17 18 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 18, 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 1 } } }