PC-Compounds ::= { { id { id cid 51360330 }, 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, 64, 65, 66 }, element { o, o, o, n, n, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 39, 39, 39 }, aid2 { 18, 26, 19, 38, 39, 14, 15, 16, 11, 17, 19, 19, 21, 50, 9, 20, 29, 10, 20, 10, 12, 13, 40, 14, 41, 42, 15, 43, 44, 45, 46, 47, 48, 18, 20, 49, 21, 22, 23, 24, 27, 51, 25, 52, 28, 53, 26, 30, 31, 28, 54, 55, 32, 33, 34, 56, 35, 57, 36, 58, 37, 59, 35, 60, 61, 38, 62, 38, 63, 64, 65, 66 }, order { single, single, double, single, single, single, single, single, single, 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, double, double, double, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 4, top 18, bottom 20, below 49, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 27691, 10, -4 }, { -41451, 10, -4 }, { 29912, 10, -4 }, { -64, 10, -3 }, { -42651, 10, -4 }, { -6187, 10, -3 }, { 24618, 10, -4 }, { 20023, 10, -4 }, { 28676, 10, -4 }, { 25843, 10, -4 }, { -2872, 10, -3 }, { -20884, 10, -4 }, { -22597, 10, -4 }, { -5926, 10, -4 }, { -7584, 10, -4 }, { 1376, 10, -3 }, { -53307, 10, -4 }, { 2147, 10, -3 }, { -47731, 10, -4 }, { 19362, 10, -4 }, { -65093, 10, -4 }, { -53427, 10, -4 }, { 23601, 10, -4 }, { -77488, 10, -4 }, { 31694, 10, -4 }, { 33928, 10, -4 }, { -65901, 10, -4 }, { -77799, 10, -4 }, { 25956, 10, -4 }, { 37372, 10, -4 }, { 41493, 10, -4 }, { 33558, 10, -4 }, { 19686, 10, -4 }, { 45038, 10, -4 }, { 47045, 10, -4 }, { 34888, 10, -4 }, { 21015, 10, -4 }, { 28616, 10, -4 }, { 37825, 10, -4 }, { -27791, 10, -4 }, { -2228, 10, -3 }, { -24633, 10, -4 }, { -27575, 10, -4 }, { -24149, 10, -4 }, { -1096, 10, -4 }, { -4228, 10, -4 }, { -4105, 10, -4 }, { -597, 10, -3 }, { 15114, 10, -4 }, { -68591, 10, -4 }, { -44408, 10, -4 }, { 19798, 10, -4 }, { -86614, 10, -4 }, { -66465, 10, -4 }, { -8734, 10, -3 }, { 35897, 10, -4 }, { 43005, 10, -4 }, { 38658, 10, -4 }, { 13683, 10, -4 }, { 49486, 10, -4 }, { 53037, 10, -4 }, { 4096, 10, -3 }, { 16097, 10, -4 }, { 33473, 10, -4 }, { 48264, 10, -4 }, { 37764, 10, -4 } }, y { { 15059, 10, -4 }, { 21407, 10, -4 }, { -53207, 10, -4 }, { 5802, 10, -4 }, { 4765, 10, -4 }, { 14111, 10, -4 }, { -15023, 10, -4 }, { 3167, 10, -4 }, { -17311, 10, -4 }, { -6151, 10, -4 }, { 1547, 10, -4 }, { 13786, 10, -4 }, { -3985, 10, -4 }, { 10755, 10, -4 }, { -6437, 10, -4 }, { 3431, 10, -4 }, { -1064, 10, -4 }, { 15803, 10, -4 }, { 14348, 10, -4 }, { -2531, 10, -4 }, { 4729, 10, -4 }, { -10755, 10, -4 }, { 28078, 10, -4 }, { 1178, 10, -4 }, { 35455, 10, -4 }, { 27013, 10, -4 }, { -14532, 10, -4 }, { -8631, 10, -4 }, { -24601, 10, -4 }, { 48313, 10, -4 }, { 30479, 10, -4 }, { -21828, 10, -4 }, { -36989, 10, -4 }, { 52086, 10, -4 }, { 4331, 10, -3 }, { -3144, 10, -3 }, { -46602, 10, -4 }, { -43827, 10, -4 }, { -49705, 10, -4 }, { -6186, 10, -4 }, { 22268, 10, -4 }, { 17051, 10, -4 }, { -13367, 10, -4 }, { 2896, 10, -4 }, { 2011, 10, -3 }, { 347, 10, -3 }, { -9955, 10, -4 }, { -14573, 10, -4 }, { -3826, 10, -4 }, { 19767, 10, -4 }, { -15401, 10, -4 }, { 31352, 10, -4 }, { 572, 10, -3 }, { -22137, 10, -4 }, { -11781, 10, -4 }, { 55241, 10, -4 }, { 23617, 10, -4 }, { -12295, 10, -4 }, { -39298, 10, -4 }, { 62, 10, -1 }, { 46513, 10, -4 }, { -28638, 10, -4 }, { -56229, 10, -4 }, { -41291, 10, -4 }, { -47896, 10, -4 }, { -58316, 10, -4 } }, z { { -10837, 10, -4 }, { 18314, 10, -4 }, { -20443, 10, -4 }, { 6568, 10, -4 }, { 1375, 10, -4 }, { 8878, 10, -4 }, { 1934, 10, -3 }, { 30216, 10, -4 }, { 31907, 10, -4 }, { 38514, 10, -4 }, { -467, 10, -4 }, { -5204, 10, -4 }, { 12404, 10, -4 }, { -6218, 10, -4 }, { 108, 10, -2 }, { 5575, 10, -4 }, { -5595, 10, -4 }, { 1216, 10, -4 }, { 10547, 10, -4 }, { 18404, 10, -4 }, { -931, 10, -4 }, { -15408, 10, -4 }, { 7051, 10, -4 }, { -5775, 10, -4 }, { -1987, 10, -4 }, { -12816, 10, -4 }, { -20488, 10, -4 }, { -15723, 10, -4 }, { 937, 10, -3 }, { -2211, 10, -4 }, { -23996, 10, -4 }, { -1992, 10, -4 }, { 10715, 10, -4 }, { -13322, 10, -4 }, { -24009, 10, -4 }, { -12011, 10, -4 }, { 696, 10, -4 }, { -10666, 10, -4 }, { -3179, 10, -3 }, { -8178, 10, -4 }, { 1607, 10, -4 }, { -14985, 10, -4 }, { 15156, 10, -4 }, { 20803, 10, -4 }, { -9242, 10, -4 }, { -14261, 10, -4 }, { 20571, 10, -4 }, { 3602, 10, -4 }, { -2531, 10, -4 }, { 13914, 10, -4 }, { -19195, 10, -4 }, { 16627, 10, -4 }, { -2106, 10, -4 }, { -28235, 10, -4 }, { -19872, 10, -4 }, { 6019, 10, -4 }, { -32243, 10, -4 }, { -3155, 10, -4 }, { 19482, 10, -4 }, { -1362, 10, -3 }, { -32497, 10, -4 }, { -2055, 10, -3 }, { 1791, 10, -4 }, { -37289, 10, -4 }, { -29012, 10, -4 }, { -38553, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB24A00000001" }, { 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 { 1208232, 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 { 6618, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10721379 63 18269854059318472964", "10940486 97 17695078694926392585", "10985338 1 17606928889228103603", "11062273 29 18187381921576137972", "11181472 205 18410572861247620325", "11399939 17 18059851762304048855", "11443803 9 18120079848341088304", "12522641 68 17905057189813169476", "12660671 118 17967525766866940160", "13150687 139 18190186861828396452", "13383668 262 17846221128540986975", "13540713 4 17749972053877672259", "15001296 14 18334284371898080259", "15082195 135 18411699894091911707", "15484559 13 18187644777643013468", "15664445 248 18263088713155276314", "15705408 1 18192452791593700380", "15803439 3 18052838115269054334", "15878777 1 12512215928603020682", "18365409 1 17985809661805654958", "21716022 299 18129677287813101780", "23522609 53 17987821661047958985", "23523787 8 17984998235003328940", "23559900 14 18410572860139305315", "25019877 29 17986929961407147970", "27425 322 18050005798654139076", "3103668 31 17257939715252554382", "376196 1 17970923378008347160", "4046055 25 17839754668566121518", "46194498 28 18261108547930859695", "6058803 2 18129673997926740553", "6700243 42 17264988195041376286", "9831232 110 18338790097513183071", "9962374 69 18261376854965563515" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75013, 10, -2 }, { 1604, 10, -2 }, { 745, 10, -2 }, { 289, 10, -2 }, { 415, 10, -1 }, { 397, 10, -2 }, { 103, 10, -2 }, { -628, 10, -2 }, { -878, 10, -2 }, { -195, 10, -1 }, { -566, 10, -2 }, { -314, 10, -2 }, { 166, 10, -2 }, { -275, 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 { 1674704, 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 { 3973, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 114, 46, 145, 149, 48, 58, 94, 141, 63, 164, 137, 190, 77, 210, 206, 165, 91, 199, 208, 122, 159, 153, 175, 156, 150, 127, 104, 95, 142, 110, 146, 85, 200, 65, 123, 66, 177, 201, 8, 211, 176, 82, 163, 109, 144, 160, 212, 105, 117, 56, 119, 24, 90, 155, 135, 170, 84, 138, 154, 97, 151, 83, 111, 143, 185, 75, 81, 116, 113, 132, 129, 100, 197, 152, 106, 139, 16, 179, 162, 107, 92, 136, 178, 140, 62, 181, 39, 4, 74, 14, 118, 204, 213, 133, 96, 19, 67, 69, 196, 103, 147, 125, 198, 93, 187, 157, 158, 174, 17, 35, 36, 121, 184, 59, 45, 148, 86, 193, 120, 57, 50, 12, 124, 41, 23, 112, 68, 195, 194, 180, 34, 31, 115, 27, 131, 70, 89, 102, 15, 18, 88, 167, 43, 207, 20, 101, 128, 182, 9, 214, 53, 192, 108, 33, 173, 64, 79, 169, 126, 168, 98, 10, 202, 40, 191, 80, 21, 54, 183, 161, 189, 76, 188, 186, 99, 51, 71, 5, 205, 209, 61, 38, 44, 32, 73, 55, 29, 78, 130, 13, 87, 49, 6, 134, 28, 22, 42, 60, 52, 3, 72, 203, 172, 25, 37, 171, 26, 11, 166, 30, 2, 47, 7 } } } } }, 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 { "49", "1 -0.28", "11 0.3", "14 0.27", "15 0.27", "16 0.63", "17 0.12", "18 -0.04", "19 0.69", "2 -0.57", "20 0.01", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "26 0.14", "27 -0.15", "28 -0.15", "29 -0.02", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.08", "39 0.28", "4 -0.81", "5 -0.48", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 0.59", "8 -0.34", "9 -0.42" } }, { 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 { 72, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "3 7 8 20 cation", "5 1 18 23 25 26 rings", "5 5 6 17 19 21 rings", "5 7 8 9 10 20 rings", "6 17 21 22 24 27 28 rings", "6 25 26 30 31 34 35 rings", "6 29 32 33 36 37 38 rings", "6 4 11 12 13 14 15 rings" } } }, count { heavy-atom 39, 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 2 } } }