PC-Compounds ::= { { id { id cid 60291596 }, 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 }, element { cl, o, o, o, n, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 24, 14, 41, 27, 29, 28, 30, 12, 13, 16, 16, 19, 16, 20, 20, 48, 49, 10, 11, 14, 31, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 15, 40, 17, 18, 22, 42, 23, 43, 21, 25, 21, 26, 24, 44, 24, 45, 27, 46, 28, 47, 28, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 2, top 9, bottom 15, below 40, 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 }, conformers { { x { { -85372, 10, -4 }, { -43364, 10, -4 }, { 57782, 10, -4 }, { 72706, 10, -4 }, { -2229, 10, -4 }, { 17471, 10, -4 }, { 18021, 10, -4 }, { 38513, 10, -4 }, { -31169, 10, -4 }, { -22743, 10, -4 }, { -23555, 10, -4 }, { -8958, 10, -4 }, { -9733, 10, -4 }, { -44767, 10, -4 }, { -54952, 10, -4 }, { 1176, 10, -3 }, { -62875, 10, -4 }, { -56441, 10, -4 }, { 30903, 10, -4 }, { 31455, 10, -4 }, { 38568, 10, -4 }, { -7229, 10, -3 }, { -65855, 10, -4 }, { -73779, 10, -4 }, { 37669, 10, -4 }, { 52607, 10, -4 }, { 51628, 10, -4 }, { 59107, 10, -4 }, { 60279, 10, -4 }, { 79612, 10, -4 }, { -32596, 10, -4 }, { -21455, 10, -4 }, { -27869, 10, -4 }, { -29027, 10, -4 }, { -22144, 10, -4 }, { -3364, 10, -4 }, { -9897, 10, -4 }, { -1068, 10, -3 }, { -4617, 10, -4 }, { -48679, 10, -4 }, { -38145, 10, -4 }, { -6179, 10, -3 }, { -50409, 10, -4 }, { -78388, 10, -4 }, { -66903, 10, -4 }, { 31974, 10, -4 }, { 58699, 10, -4 }, { 47286, 10, -4 }, { 32775, 10, -4 }, { 65272, 10, -4 }, { 66829, 10, -4 }, { 50875, 10, -4 }, { 90347, 10, -4 }, { 76803, 10, -4 }, { 77476, 10, -4 } }, y { { 29308, 10, -4 }, { -14906, 10, -4 }, { 28174, 10, -4 }, { 5065, 10, -4 }, { -9579, 10, -4 }, { 2929, 10, -4 }, { -20906, 10, -4 }, { -32225, 10, -4 }, { -10359, 10, -4 }, { -23073, 10, -4 }, { -131, 10, -4 }, { -20012, 10, -4 }, { 2847, 10, -4 }, { -13516, 10, -4 }, { -2782, 10, -4 }, { -9186, 10, -4 }, { -3666, 10, -4 }, { 8024, 10, -4 }, { 3375, 10, -4 }, { -20102, 10, -4 }, { -8229, 10, -4 }, { 6251, 10, -4 }, { 17942, 10, -4 }, { 17057, 10, -4 }, { 15452, 10, -4 }, { -7642, 10, -4 }, { 16118, 10, -4 }, { 456, 10, -3 }, { 35744, 10, -4 }, { 3466, 10, -4 }, { -625, 10, -3 }, { -27895, 10, -4 }, { -30288, 10, -4 }, { 9322, 10, -4 }, { -3805, 10, -4 }, { -29437, 10, -4 }, { -16677, 10, -4 }, { 8224, 10, -4 }, { 9485, 10, -4 }, { -23051, 10, -4 }, { -22926, 10, -4 }, { -12023, 10, -4 }, { 8988, 10, -4 }, { 5436, 10, -4 }, { 26309, 10, -4 }, { 24606, 10, -4 }, { -16496, 10, -4 }, { -33568, 10, -4 }, { -4048, 10, -3 }, { 45038, 10, -4 }, { 30213, 10, -4 }, { 38228, 10, -4 }, { 4171, 10, -4 }, { 11373, 10, -4 }, { -6355, 10, -4 } }, z { { 6862, 10, -4 }, { -19139, 10, -4 }, { -2868, 10, -4 }, { 102, 10, -3 }, { 573, 10, -4 }, { -559, 10, -4 }, { 2943, 10, -4 }, { 5306, 10, -4 }, { 1159, 10, -4 }, { 2601, 10, -4 }, { -733, 10, -3 }, { 8433, 10, -4 }, { -152, 10, -3 }, { -5022, 10, -4 }, { -2052, 10, -4 }, { 1015, 10, -4 }, { 9394, 10, -4 }, { -10746, 10, -4 }, { -162, 10, -4 }, { 3288, 10, -4 }, { 1797, 10, -4 }, { 12143, 10, -4 }, { -7998, 10, -4 }, { 3447, 10, -4 }, { -1695, 10, -4 }, { 2193, 10, -4 }, { -1312, 10, -4 }, { 634, 10, -4 }, { 8959, 10, -4 }, { -11362, 10, -4 }, { 11254, 10, -4 }, { -7171, 10, -4 }, { 9075, 10, -4 }, { -7991, 10, -4 }, { -17573, 10, -4 }, { 8533, 10, -4 }, { 18843, 10, -4 }, { 7995, 10, -4 }, { -8597, 10, -4 }, { -1254, 10, -4 }, { -20839, 10, -4 }, { 16256, 10, -4 }, { -1973, 10, -3 }, { 21104, 10, -4 }, { -14858, 10, -4 }, { -3238, 10, -4 }, { 3791, 10, -4 }, { 438, 10, -4 }, { 66, 10, -2 }, { 6087, 10, -4 }, { 15765, 10, -4 }, { 1398, 10, -3 }, { -9411, 10, -4 }, { -1839, 10, -3 }, { -15699, 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 "0397FA0C00000001" }, { 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 { 1229254, 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 { 50783, 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 { "10 15 17894351064893985945", "10066227 112 18411134723851109125", "10411042 1 17903921055474370810", "10554248 39 17845648145517379959", "106641 1 12324246087840404374", "10835480 77 18336539503735513861", "10906281 52 17822864189972924518", "11408170 253 17846225397876382569", "11456790 92 18113891638070285648", "12236239 1 18130786788923203110", "12788726 201 17703795769382453771", "13690498 29 17201346619827421255", "14211702 104 8862941719123740233", "14394314 77 18410578371189721633", "14933364 13 18335140886601318517", "15064981 113 16701457841398530917", "15183329 4 18410003339007032151", "15276724 80 18338230467115755437", "15400415 2 18336261335852414262", "15461852 350 17703784835213213581", "15475509 35 16009579167431455162", "1577012 14 18341889672041054591", "15840311 113 18335707075487706045", "2026 5 9583520911062814173", "20691028 202 18410574011538920777", "21033648 29 18040997379474782210", "21033650 10 14836136420938332395", "21130935 74 18260828223879596122", "21298829 104 18409729607640715028", "21585482 111 18262519170401454877", "21756936 100 18409729574230282431", "23081809 10 18201708549412137335", "23559900 14 18262795289363140074", "23576562 1 16701435988721271833", "24771293 8 18264199400262102444", "255183 451 17914341170041219742", "2838139 119 18409724101354913494", "29717793 49 17846505859408407222", "4073 2 18114465664095782891", "4093350 32 18060139808638504022", "4169191 19 18411699860116866581", "4340502 62 16732982016160835034", "44555599 121 18272937089844012529", "50009960 94 12461921363309632380", "5104073 3 17895469319042130787", "59682541 35 17894640249590330777", "6086070 43 17417806283780171883", "6201320 221 14619686479994390316", "6328613 192 18343582937132960817", "636775 72 18268425926610902713", "7226269 152 18272089384128324961", "9953998 17 17240490196207084017" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58172, 10, -2 }, { 2545, 10, -2 }, { 317, 10, -2 }, { 101, 10, -2 }, { 1205, 10, -2 }, { 117, 10, -2 }, { 17, 10, -2 }, { 1983, 10, -2 }, { -7, 10, -1 }, { -172, 10, -2 }, { -72, 10, -2 }, { 102, 10, -2 }, { 1, 10, -2 }, { -59, 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 { 1252329, 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 { 3229, 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, 98, 107, 76, 123, 126, 143, 129, 101, 9, 113, 13, 118, 125, 110, 44, 141, 93, 133, 116, 60, 56, 87, 68, 134, 69, 30, 124, 71, 34, 95, 26, 92, 104, 137, 72, 51, 65, 86, 7, 79, 100, 99, 145, 40, 130, 138, 73, 49, 91, 106, 16, 96, 42, 25, 135, 33, 90, 62, 132, 78, 83, 103, 131, 117, 142, 12, 58, 14, 50, 115, 45, 67, 61, 59, 46, 18, 48, 82, 119, 55, 94, 63, 102, 41, 128, 122, 11, 140, 80, 109, 15, 89, 54, 74, 10, 111, 20, 47, 112, 139, 121, 85, 24, 105, 2, 136, 4, 77, 17, 37, 31, 23, 127, 114, 84, 70, 64, 52, 3, 57, 35, 88, 39, 5, 97, 43, 108, 21, 53, 19, 36, 81, 27, 32, 38, 66, 75, 6, 8, 120, 22, 144, 29, 28 } } } } }, 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 { "35", "1 -0.18", "12 0.37", "13 0.37", "14 0.42", "15 -0.14", "16 0.72", "17 -0.15", "18 -0.15", "19 0.31", "2 -0.68", "20 0.41", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 0.28", "3 -0.36", "30 0.28", "4 -0.36", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.4", "49 0.4", "5 -0.84", "6 -0.62", "7 -0.62", "8 -0.9" } }, { 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 { 62, 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 { "10", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 8 donor", "4 5 6 7 16 cation", "6 15 17 18 22 23 24 rings", "6 19 21 25 26 27 28 rings", "6 5 9 10 11 12 13 rings", "6 6 7 16 19 20 21 rings" } } }, count { heavy-atom 30, 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 3 } } }