PC-Compounds ::= { { id { id cid 70699547 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 8, 30, 8, 4, 5, 7, 8, 6, 18, 19, 11, 20, 21, 9, 12, 10, 22, 10, 23, 24, 25, 26, 27, 13, 14, 15, 28, 16, 29, 17, 31, 17, 32, 33 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 8, 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 }, conformers { { x { { -27748, 10, -4 }, { -37608, 10, -4 }, { -18989, 10, -4 }, { -4738, 10, -4 }, { -21368, 10, -4 }, { 5824, 10, -4 }, { -21582, 10, -4 }, { -29184, 10, -4 }, { 2236, 10, -4 }, { -11568, 10, -4 }, { -35618, 10, -4 }, { 20025, 10, -4 }, { 25846, 10, -4 }, { 27569, 10, -4 }, { 39211, 10, -4 }, { 40935, 10, -4 }, { 46757, 10, -4 }, { -4824, 10, -4 }, { -1734, 10, -4 }, { -14468, 10, -4 }, { -1943, 10, -3 }, { -31754, 10, -4 }, { 959, 10, -3 }, { -1363, 10, -3 }, { -43038, 10, -4 }, { -37008, 10, -4 }, { -38005, 10, -4 }, { 2014, 10, -3 }, { 23194, 10, -4 }, { -34304, 10, -4 }, { 43749, 10, -4 }, { 46807, 10, -4 }, { 57163, 10, -4 } }, y { { 22142, 10, -4 }, { 8792, 10, -4 }, { 422, 10, -4 }, { 6238, 10, -4 }, { -2934, 10, -4 }, { -4207, 10, -4 }, { -11853, 10, -4 }, { 106, 10, -2 }, { -16015, 10, -4 }, { -19218, 10, -4 }, { -7494, 10, -4 }, { -878, 10, -4 }, { 10199, 10, -4 }, { -8823, 10, -4 }, { 13332, 10, -4 }, { -569, 10, -3 }, { 5388, 10, -4 }, { 13451, 10, -4 }, { 11932, 10, -4 }, { -10785, 10, -4 }, { 5806, 10, -4 }, { -15148, 10, -4 }, { -23569, 10, -4 }, { -28088, 10, -4 }, { 65, 10, -4 }, { -949, 10, -3 }, { -16814, 10, -4 }, { 16481, 10, -4 }, { -17466, 10, -4 }, { 28907, 10, -4 }, { 21951, 10, -4 }, { -11867, 10, -4 }, { 7828, 10, -4 } }, z { { 3977, 10, -4 }, { -11649, 10, -4 }, { 143, 10, -3 }, { -744, 10, -4 }, { 16206, 10, -4 }, { -3875, 10, -4 }, { -6993, 10, -4 }, { -2983, 10, -4 }, { -9267, 10, -4 }, { -12006, 10, -4 }, { 18562, 10, -4 }, { -1249, 10, -4 }, { -741, 10, -3 }, { 7385, 10, -4 }, { -4939, 10, -4 }, { 9858, 10, -4 }, { 3696, 10, -4 }, { -9043, 10, -4 }, { 8157, 10, -4 }, { 19553, 10, -4 }, { 22553, 10, -4 }, { -898, 10, -3 }, { -1187, 10, -3 }, { -17896, 10, -4 }, { 15828, 10, -4 }, { 29252, 10, -4 }, { 1336, 10, -3 }, { -14205, 10, -4 }, { 12323, 10, -4 }, { 1243, 10, -4 }, { -9744, 10, -4 }, { 1659, 10, -3 }, { 5621, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436CA1B00000003" }, { 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 { 477461, 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 { 30502, 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 18273209811835096284", "11543360 7 13326565268091717016", "12077114 3 18335136470984710685", "12251169 10 18334016107438373006", "12363563 72 12757156817501896499", "12403814 3 18339647832076875563", "12507560 40 18113623378159025482", "12707595 3 11314317169383604830", "128620 24 11455881477814279308", "12892183 10 17967537886810637586", "12932764 1 18341334495630013096", "13214271 11 17894347799948694700", "13296908 3 15140670402349861086", "13583140 156 17968094243725664608", "13675066 3 18334574651129758754", "13764800 53 17203061766922929970", "14144814 61 18343016731361941014", "14289901 80 17386297604648019632", "15309172 13 18272657852376145622", "15375462 478 18113908190330612997", "15775835 57 18413386544807003118", "16752209 62 17986933323311934846", "16945 1 18059860570885605799", "18186145 218 17346611754925112756", "200 152 17895470457472175139", "20279233 1 15984820471854955326", "204376 136 18130792252221693823", "20510252 161 17845934159763039566", "20645477 56 18131354132886384060", "21065199 12 17748829626641118976", "21524375 3 18343013355143204127", "21713013 43 10879983670747622232", "22169311 14 17385440999237985378", "22646028 28 9295292755086564244", "2306618 200 18059857276977986409", "23402539 116 17967807246312314797", "23419403 2 13772393933443016611", "23557571 272 16055735724207971791", "23559900 14 17603862265772462050", "26918003 58 17385998473345643704", "27216 239 18410298003860178305", "2748010 2 18055089674237613935", "2838139 119 17533752954858012029", "3268164 11 16630518536137049125", "3286 77 16661214779007134428", "4028521 119 16773793667000691257", "4340502 62 17458909224435767081", "5104073 3 17894909637975572576", "59755656 520 17275117119161892255", "633830 44 15984832536207054056", "77492 1 18336538417583502766", "81228 2 17557697250924152367" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33811, 10, -2 }, { 814, 10, -2 }, { 171, 10, -2 }, { 138, 10, -2 }, { 535, 10, -2 }, { 11, 10, -2 }, { 43, 10, -2 }, { 226, 10, -2 }, { 185, 10, -2 }, { -78, 10, -2 }, { -44, 10, -2 }, { -1, 10, 0 }, { -36, 10, -2 }, { -28, 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 { 722739, 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 { 1864, 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 { 3, 21, 13, 16, 24, 23, 14, 7, 15, 4, 9, 6, 12, 17, 8, 22, 11, 18, 5, 10, 25, 20, 26, 19, 2, 1 } } } } }, 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 -0.65", "10 -0.15", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.57", "22 0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 0.2", "30 0.5", "31 0.15", "32 0.15", "33 0.15", "4 0.14", "6 -0.17", "7 -0.29", "8 0.66", "9 -0.15" } }, { 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 { 34, 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 1 acceptor", "1 11 hydrophobe", "1 2 acceptor", "3 1 2 8 anion", "6 12 13 14 15 16 17 rings", "6 3 4 6 7 9 10 rings" } } }, count { heavy-atom 17, 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 } } }