PC-Compounds ::= { { id { id cid 70469958 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 12, 18, 10, 37, 11, 38, 18, 6, 8, 9, 24, 7, 15, 10, 11, 25, 26, 27, 28, 29, 30, 13, 14, 13, 14, 31, 32, 33, 34, 17, 18, 35, 36, 19, 20, 21, 39, 22, 40, 23, 41, 23, 42, 43 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { -9687, 10, -4 }, { 29324, 10, -4 }, { 28902, 10, -4 }, { -16934, 10, -4 }, { 4578, 10, -3 }, { 43505, 10, -4 }, { 29515, 10, -4 }, { 53539, 10, -4 }, { 52817, 10, -4 }, { 23033, 10, -4 }, { 22823, 10, -4 }, { 3168, 10, -4 }, { 9859, 10, -4 }, { 9648, 10, -4 }, { 53558, 10, -4 }, { -33156, 10, -4 }, { -44181, 10, -4 }, { -19366, 10, -4 }, { -49316, 10, -4 }, { -49253, 10, -4 }, { -59524, 10, -4 }, { -5946, 10, -3 }, { -64595, 10, -4 }, { 36014, 10, -4 }, { 54217, 10, -4 }, { 48548, 10, -4 }, { 63758, 10, -4 }, { 47233, 10, -4 }, { 53598, 10, -4 }, { 62959, 10, -4 }, { 4736, 10, -4 }, { 4361, 10, -4 }, { 63934, 10, -4 }, { 5168, 10, -3 }, { -34112, 10, -4 }, { -34083, 10, -4 }, { 23222, 10, -4 }, { 22674, 10, -4 }, { -45434, 10, -4 }, { -45321, 10, -4 }, { -6352, 10, -3 }, { -63406, 10, -4 }, { -7254, 10, -3 } }, y { { 17251, 10, -4 }, { 6546, 10, -4 }, { 1058, 10, -4 }, { -482, 10, -3 }, { -16097, 10, -4 }, { -1181, 10, -4 }, { 3661, 10, -4 }, { -19027, 10, -4 }, { -22439, 10, -4 }, { 7322, 10, -4 }, { 4565, 10, -4 }, { 12791, 10, -4 }, { 11887, 10, -4 }, { 913, 10, -3 }, { 7684, 10, -4 }, { 13255, 10, -4 }, { 3024, 10, -4 }, { 7099, 10, -4 }, { -636, 10, -4 }, { -2787, 10, -4 }, { -10107, 10, -4 }, { -12259, 10, -4 }, { -15919, 10, -4 }, { -21037, 10, -4 }, { -29833, 10, -4 }, { -14638, 10, -4 }, { -15101, 10, -4 }, { -206, 10, -2 }, { -33289, 10, -4 }, { -18519, 10, -4 }, { 14767, 10, -4 }, { 987, 10, -3 }, { 4541, 10, -4 }, { 18296, 10, -4 }, { 20431, 10, -4 }, { 18843, 10, -4 }, { 9492, 10, -4 }, { 2358, 10, -4 }, { 3805, 10, -4 }, { -33, 10, -4 }, { -12961, 10, -4 }, { -16788, 10, -4 }, { -23296, 10, -4 } }, z { { 1737, 10, -4 }, { -23353, 10, -4 }, { 24419, 10, -4 }, { -85, 10, -3 }, { -1916, 10, -4 }, { 9, 10, -3 }, { 52, 10, -3 }, { -14797, 10, -4 }, { 10138, 10, -4 }, { -11276, 10, -4 }, { 12725, 10, -4 }, { 1338, 10, -4 }, { -10868, 10, -4 }, { 13134, 10, -4 }, { 1196, 10, -4 }, { 1072, 10, -4 }, { 187, 10, -4 }, { 487, 10, -4 }, { -12254, 10, -4 }, { 11809, 10, -4 }, { -13074, 10, -4 }, { 10989, 10, -4 }, { -1453, 10, -4 }, { -2885, 10, -4 }, { -16476, 10, -4 }, { -23501, 10, -4 }, { -14408, 10, -4 }, { 19378, 10, -4 }, { 8844, 10, -4 }, { 11469, 10, -4 }, { -20016, 10, -4 }, { 22607, 10, -4 }, { 835, 10, -4 }, { 2512, 10, -4 }, { -7161, 10, -4 }, { 10461, 10, -4 }, { -30329, 10, -4 }, { 31774, 10, -4 }, { -21382, 10, -4 }, { 21559, 10, -4 }, { -22761, 10, -4 }, { 20037, 10, -4 }, { -2091, 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 "0433494600000001" }, { 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 { 670338, 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 { 35527, 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 13686291387787140547", "10354089 29 14189580749136734704", "10693767 8 17240755126432110194", "11545043 162 18130784512870137273", "11796584 16 18126847097216494596", "12236239 1 18040433291408138285", "12403259 118 13902187097803496313", "12596602 18 16415477142714008139", "12616971 3 14189568663505095401", "12633257 1 16559024999979745852", "13533116 47 18410577301304196456", "13668630 136 18114184164066445915", "13782708 43 18131067104221736118", "13955234 65 17916296315825129072", "14341114 176 14620528821532826069", "14528608 73 14996283647675998663", "14849402 71 15338261502278442920", "15064981 194 14634875241648570031", "15183329 4 16081082667289755421", "15188451 53 17060049394306533511", "15238133 3 12823297935223163571", "15348495 7 13398619576316399935", "15475509 35 18130496445509231842", "15475509 84 12390414581367282630", "15510800 12 18269285586370392558", "15788980 27 18341891896717907021", "17349148 13 18412268341713656997", "17844677 252 18273217521528915321", "17857418 61 18202562891363551615", "17870717 6 17458341958166852779", "1813 80 18130797784572607437", "18222031 100 18114174237721752625", "18785283 64 16343124944195069864", "19377110 9 13686003333363572813", "1979834 28 14549025368475664060", "20281389 69 10015867574510865351", "20567600 247 18334574620464289779", "20645477 70 17676211294399749380", "21637258 2 18335976476810206890", "22061861 79 17821729455455458799", "221357 26 15791719815915878749", "22289505 5 14201390578024344526", "22393880 68 16370728170904572305", "23402655 69 14923936843446657785", "23522609 53 17701286778142808633", "23559900 14 17240761852408851973", "25122255 55 18409172129913348659", "2916195 48 8718820994697454605", "29717793 49 18040154019960446053", "300161 21 11527951132357965605", "3004659 81 17748823025371284873", "312425 54 17346598599620127075", "33382 64 18272093760277934858", "3472631 163 8862935078681827059", "34797466 226 16733273455883217053", "4340502 62 18201430399119441250", "46194498 28 16950282931522056158", "465052 167 17418094304613848492", "5104073 3 16845292704878725906", "543368 44 11818996284273519127", "5718773 13 17970057852210352042", "59682541 52 17095245808745522950", "7495541 125 17846492634624321864", "7970288 3 18408602552503720723", "960060 61 15647050447634767451" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44985, 10, -2 }, { 1691, 10, -2 }, { 182, 10, -2 }, { 166, 10, -2 }, { 1374, 10, -2 }, { 72, 10, -2 }, { 1, 10, -2 }, { 1089, 10, -2 }, { -36, 10, -2 }, { -118, 10, -2 }, { -2, 10, -2 }, { -89, 10, -2 }, { 9, 10, -2 }, { 1, 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 { 95443, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2497, 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, 119, 91, 4, 96, 153, 107, 175, 66, 33, 128, 170, 164, 147, 50, 158, 127, 165, 163, 69, 78, 167, 79, 63, 75, 166, 139, 102, 108, 126, 95, 87, 168, 174, 94, 97, 103, 81, 154, 115, 111, 39, 101, 48, 148, 60, 105, 136, 176, 171, 104, 49, 83, 106, 109, 53, 145, 110, 173, 41, 44, 31, 120, 34, 137, 113, 122, 43, 118, 99, 88, 93, 30, 58, 134, 143, 116, 125, 65, 61, 132, 133, 17, 76, 19, 71, 40, 129, 151, 161, 100, 150, 18, 70, 64, 24, 62, 16, 117, 169, 36, 142, 20, 82, 172, 140, 51, 85, 98, 114, 144, 7, 52, 22, 57, 21, 155, 54, 72, 47, 15, 9, 12, 8, 26, 35, 6, 42, 29, 32, 159, 157, 55, 141, 59, 80, 13, 10, 37, 156, 92, 162, 160, 46, 130, 124, 11, 23, 27, 68, 89, 25, 131, 28, 135, 112, 38, 138, 14, 90, 73, 77, 149, 146, 2, 5, 84, 74, 56, 45, 67, 3, 123, 121, 86, 152 } } } } }, 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 { "32", "1 -0.23", "10 0.08", "11 0.08", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.3", "16 0.2", "17 -0.14", "18 0.66", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.53", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "37 0.45", "38 0.45", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.14", "6 -0.17", "7 0.03" } }, { 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 { 6, 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 { "7", "1 15 hydrophobe", "1 2 donor", "1 3 donor", "1 4 acceptor", "3 5 8 9 hydrophobe", "6 17 19 20 21 22 23 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 23, 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 12 } } }