PC-Compounds ::= { { id { id cid 52120478 }, 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 { cl, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 13, 19, 24, 11, 12, 14, 13, 15, 16, 7, 19, 24, 9, 10, 13, 31, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 19, 40, 41, 17, 42, 43, 18, 44, 45, 20, 21, 46, 22, 23, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 25, 26, 27, 28, 60, 29, 61, 30, 62, 30, 63 }, order { single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, 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, 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 { { -86106, 10, -4 }, { 31827, 10, -4 }, { -3263, 10, -3 }, { -1887, 10, -4 }, { 46958, 10, -4 }, { -2766, 10, -3 }, { -39243, 10, -4 }, { 25714, 10, -4 }, { 16317, 10, -4 }, { 17703, 10, -4 }, { 5657, 10, -4 }, { 7007, 10, -4 }, { 35026, 10, -4 }, { -12374, 10, -4 }, { 56907, 10, -4 }, { 50348, 10, -4 }, { 51321, 10, -4 }, { 58004, 10, -4 }, { -2416, 10, -3 }, { 46512, 10, -4 }, { 61721, 10, -4 }, { 71058, 10, -4 }, { 6096, 10, -3 }, { -41769, 10, -4 }, { -52465, 10, -4 }, { -62299, 10, -4 }, { -53037, 10, -4 }, { -72702, 10, -4 }, { -63439, 10, -4 }, { -73271, 10, -4 }, { 31115, 10, -4 }, { 11365, 10, -4 }, { 21757, 10, -4 }, { 24413, 10, -4 }, { 12752, 10, -4 }, { -103, 10, -3 }, { 10442, 10, -4 }, { 1213, 10, -4 }, { 11804, 10, -4 }, { -16254, 10, -4 }, { -8606, 10, -4 }, { 59942, 10, -4 }, { 65799, 10, -4 }, { 41446, 10, -4 }, { 56284, 10, -4 }, { 4276, 10, -3 }, { 52069, 10, -4 }, { 3822, 10, -3 }, { 42915, 10, -4 }, { 54589, 10, -4 }, { 57538, 10, -4 }, { 65036, 10, -4 }, { 70524, 10, -4 }, { 77095, 10, -4 }, { 77137, 10, -4 }, { 69303, 10, -4 }, { 6622, 10, -3 }, { 5166, 10, -3 }, { 67178, 10, -4 }, { -62054, 10, -4 }, { -45563, 10, -4 }, { -80296, 10, -4 }, { -6376, 10, -3 } }, y { { 28364, 10, -4 }, { 16604, 10, -4 }, { -11142, 10, -4 }, { -14465, 10, -4 }, { 5927, 10, -4 }, { -23147, 10, -4 }, { -16058, 10, -4 }, { -4821, 10, -4 }, { -2986, 10, -4 }, { -6194, 10, -4 }, { -1395, 10, -3 }, { -1706, 10, -3 }, { 6869, 10, -4 }, { -24638, 10, -4 }, { 16575, 10, -4 }, { -5801, 10, -4 }, { 2977, 10, -3 }, { -16359, 10, -4 }, { -19968, 10, -4 }, { 27885, 10, -4 }, { 40981, 10, -4 }, { -1044, 10, -3 }, { -28812, 10, -4 }, { -9196, 10, -4 }, { -134, 10, -4 }, { 2483, 10, -4 }, { 6059, 10, -4 }, { 11295, 10, -4 }, { 14872, 10, -4 }, { 17489, 10, -4 }, { -14248, 10, -4 }, { 6804, 10, -4 }, { -2885, 10, -4 }, { -8559, 10, -4 }, { 3265, 10, -4 }, { -11734, 10, -4 }, { -23606, 10, -4 }, { -17148, 10, -4 }, { -26892, 10, -4 }, { -26824, 10, -4 }, { -34136, 10, -4 }, { 18131, 10, -4 }, { 13698, 10, -4 }, { -10323, 10, -4 }, { -2522, 10, -4 }, { 33083, 10, -4 }, { -19509, 10, -4 }, { 20765, 10, -4 }, { 37369, 10, -4 }, { 24271, 10, -4 }, { 50394, 10, -4 }, { 42619, 10, -4 }, { 38556, 10, -4 }, { -18275, 10, -4 }, { -6097, 10, -4 }, { -2919, 10, -4 }, { -36366, 10, -4 }, { -333, 10, -2 }, { -26362, 10, -4 }, { -2232, 10, -4 }, { 4274, 10, -4 }, { 13243, 10, -4 }, { 19629, 10, -4 } }, z { { 6584, 10, -4 }, { 14283, 10, -4 }, { 3932, 10, -4 }, { 6815, 10, -4 }, { 237, 10, -4 }, { -14279, 10, -4 }, { -16867, 10, -4 }, { 6517, 10, -4 }, { -5386, 10, -4 }, { 19451, 10, -4 }, { -5784, 10, -4 }, { 18222, 10, -4 }, { 741, 10, -3 }, { 6086, 10, -4 }, { 225, 10, -4 }, { -7783, 10, -4 }, { -522, 10, -3 }, { 271, 10, -4 }, { -2034, 10, -4 }, { -19613, 10, -4 }, { -4618, 10, -4 }, { 5597, 10, -4 }, { -8118, 10, -4 }, { -5966, 10, -4 }, { -2937, 10, -4 }, { -12478, 10, -4 }, { 9548, 10, -4 }, { -9535, 10, -4 }, { 12492, 10, -4 }, { 2951, 10, -4 }, { 5444, 10, -4 }, { -4723, 10, -4 }, { -14887, 10, -4 }, { 27802, 10, -4 }, { 22032, 10, -4 }, { -14183, 10, -4 }, { -7901, 10, -4 }, { 27536, 10, -4 }, { 17275, 10, -4 }, { 16126, 10, -4 }, { 2086, 10, -4 }, { 10649, 10, -4 }, { -5475, 10, -4 }, { -12175, 10, -4 }, { -16419, 10, -4 }, { 745, 10, -4 }, { 8933, 10, -4 }, { -20211, 10, -4 }, { -23753, 10, -4 }, { -26072, 10, -4 }, { -8334, 10, -4 }, { 5689, 10, -4 }, { -10668, 10, -4 }, { 10329, 10, -4 }, { -2406, 10, -4 }, { 13329, 10, -4 }, { -2188, 10, -4 }, { -11764, 10, -4 }, { -16795, 10, -4 }, { -22274, 10, -4 }, { 17237, 10, -4 }, { -17065, 10, -4 }, { 2226, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031B4B9E00000001" }, { 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 { 547926, 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 { 35522, 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 { "10190108 129 17386008304298794420", "10554248 39 18060145318859693430", "10670039 82 17845930724611752905", "10675989 125 18335137601436816066", "11135609 127 18342167925924071084", "13782708 43 9871207032946879556", "13885169 86 18114465651637947237", "14257110 125 18272368638770356755", "14664723 55 18271250413880927689", "14747281 78 18041580078606092390", "14840074 17 18334855013984830941", "15064981 113 17131843027253074989", "15142383 8 18131347493373470002", "15145343 16 18339941329047505577", "15183329 4 17418380194136587250", "15188451 53 8358263635853924875", "15276724 80 18408038494416998220", "15357212 105 16952277505865469476", "15575132 122 18339636730109200329", "15840311 113 18259989271153952317", "190975 80 10809352135080643675", "19309040 13 17898869091189845796", "19315092 285 9871205907828953246", "19377110 9 11602824575073721971", "20691028 202 18335701671928665609", "21033648 29 17095811018014830704", "2748736 6 18409162238498067021", "2838139 119 18408319961019460575", "3009799 131 15985097501092771298", "3633792 109 18201725051072049322", "3711267 37 18200322018316595569", "38570 142 18408604730331708523", "406291 66 9943533998702279117", "4098825 35 18343865528669728091", "4144715 1 18115880774183768258", "44555599 121 18342461438982131408", "474113 269 16701463339300009718", "5104073 3 17168978045092165338", "5223283 242 18187934911574856374", "5718773 13 9655580703922907449", "57724786 102 18260829345213401094", "5874358 3 13829311389784727644", "5911458 16 18410858742232879497", "613672 6 14261353591523319302", "6328613 192 18412545448223753249", "9689198 14 18186526488512885611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58759, 10, -2 }, { 2465, 10, -2 }, { 382, 10, -2 }, { 153, 10, -2 }, { 2485, 10, -2 }, { 28, 10, -1 }, { -6, 10, -2 }, { 1743, 10, -2 }, { 186, 10, -2 }, { -498, 10, -2 }, { 76, 10, -2 }, { 29, 10, -2 }, { -8, 10, -2 }, { -228, 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 { 1209075, 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 { 3406, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 137, 58, 39, 188, 66, 113, 174, 28, 163, 23, 117, 80, 63, 43, 143, 187, 91, 150, 16, 51, 189, 33, 194, 73, 114, 68, 72, 130, 102, 60, 75, 35, 45, 151, 125, 131, 182, 142, 170, 37, 77, 139, 111, 146, 69, 57, 18, 26, 27, 191, 155, 166, 157, 79, 10, 76, 65, 90, 31, 21, 167, 136, 138, 14, 100, 64, 95, 193, 83, 85, 171, 104, 165, 34, 22, 54, 119, 17, 160, 8, 25, 103, 145, 159, 127, 7, 144, 56, 48, 19, 49, 141, 109, 55, 106, 32, 41, 88, 115, 15, 147, 135, 190, 129, 149, 172, 108, 81, 50, 183, 156, 112, 169, 105, 6, 124, 42, 61, 89, 67, 152, 121, 107, 53, 180, 20, 162, 46, 123, 176, 148, 29, 158, 177, 134, 184, 186, 168, 11, 52, 38, 118, 181, 70, 122, 116, 101, 62, 175, 94, 87, 93, 44, 192, 5, 133, 82, 40, 164, 86, 2, 132, 36, 78, 110, 92, 153, 178, 47, 97, 128, 161, 74, 59, 140, 126, 3, 30, 154, 98, 96, 12, 9, 4, 120, 24, 84, 13, 179, 173, 185, 99 } } } } }, 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 -0.18", "11 0.27", "12 0.27", "13 0.57", "14 0.45", "15 0.3", "16 0.3", "19 0.3", "2 -0.57", "24 0.43", "25 0.05", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.28", "30 0.18", "4 -0.81", "5 -0.66", "6 -0.34", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.34", "8 0.06" } }, { 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 { 102, 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 { "7", "1 2 acceptor", "1 4 cation", "3 17 20 21 hydrophobe", "3 18 22 23 hydrophobe", "5 3 6 7 19 24 rings", "6 25 26 27 28 29 30 rings", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 30, 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 1 } } }