PC-Compounds ::= { { id { id cid 60185224 }, 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, 67, 68, 69, 70, 71, 72 }, element { o, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 27, 28, 22, 63, 25, 31, 35, 10, 33, 12, 13, 17, 14, 18, 25, 16, 21, 48, 25, 32, 62, 34, 12, 13, 14, 15, 38, 39, 40, 41, 42, 43, 16, 19, 18, 20, 44, 45, 22, 46, 21, 26, 23, 24, 47, 29, 49, 50, 27, 51, 52, 28, 53, 54, 30, 55, 56, 57, 58, 59, 31, 60, 31, 61, 33, 34, 36, 37, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 7, top 16, bottom 22, below 46, parity clockwise, 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, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 63502, 10, -4 }, { -27583, 10, -4 }, { -28533, 10, -4 }, { 41395, 10, -4 }, { -69343, 10, -4 }, { 21062, 10, -4 }, { -18249, 10, -4 }, { -1058, 10, -4 }, { -39796, 10, -4 }, { -70849, 10, -4 }, { 5772, 10, -4 }, { 6924, 10, -4 }, { 18599, 10, -4 }, { -6371, 10, -4 }, { 6926, 10, -4 }, { -4447, 10, -4 }, { 23501, 10, -4 }, { -18217, 10, -4 }, { 17711, 10, -4 }, { 37737, 10, -4 }, { 12368, 10, -4 }, { -22988, 10, -4 }, { 40222, 10, -4 }, { 48043, 10, -4 }, { -28943, 10, -4 }, { 31421, 10, -4 }, { 54801, 10, -4 }, { 62185, 10, -4 }, { 20055, 10, -4 }, { 39212, 10, -4 }, { 33597, 10, -4 }, { -51854, 10, -4 }, { -57997, 10, -4 }, { -60286, 10, -4 }, { 35053, 10, -4 }, { -54906, 10, -4 }, { -58665, 10, -4 }, { 5451, 10, -4 }, { 305, 10, -4 }, { 16731, 10, -4 }, { 26422, 10, -4 }, { -7889, 10, -4 }, { -5023, 10, -4 }, { 22123, 10, -4 }, { 16364, 10, -4 }, { -24599, 10, -4 }, { 39222, 10, -4 }, { -7421, 10, -4 }, { -31405, 10, -4 }, { -15054, 10, -4 }, { 33674, 10, -4 }, { 37858, 10, -4 }, { 46159, 10, -4 }, { 47317, 10, -4 }, { 36131, 10, -4 }, { 56626, 10, -4 }, { 57332, 10, -4 }, { 64893, 10, -4 }, { 69361, 10, -4 }, { 15092, 10, -4 }, { 49773, 10, -4 }, { -38488, 10, -4 }, { -30619, 10, -4 }, { 31259, 10, -4 }, { 27311, 10, -4 }, { 42711, 10, -4 }, { -48006, 10, -4 }, { -6402, 10, -3 }, { -50706, 10, -4 }, { -59105, 10, -4 }, { -66483, 10, -4 }, { -48997, 10, -4 } }, y { { 44421, 10, -4 }, { -32902, 10, -4 }, { 21486, 10, -4 }, { -52211, 10, -4 }, { 20774, 10, -4 }, { 15417, 10, -4 }, { 1023, 10, -4 }, { -31509, 10, -4 }, { 2103, 10, -4 }, { 10066, 10, -4 }, { 4421, 10, -4 }, { 12842, 10, -4 }, { 11866, 10, -4 }, { 7624, 10, -4 }, { -10945, 10, -4 }, { -1855, 10, -3 }, { 29727, 10, -4 }, { -13921, 10, -4 }, { -19374, 10, -4 }, { 33158, 10, -4 }, { -32316, 10, -4 }, { -19702, 10, -4 }, { 4827, 10, -3 }, { 25815, 10, -4 }, { 919, 10, -3 }, { -17698, 10, -4 }, { 51465, 10, -4 }, { 3027, 10, -3 }, { -43522, 10, -4 }, { -28829, 10, -4 }, { -41543, 10, -4 }, { 7408, 10, -4 }, { 19078, 10, -4 }, { 2216, 10, -4 }, { -64975, 10, -4 }, { 29596, 10, -4 }, { -10239, 10, -4 }, { 7368, 10, -4 }, { 21605, 10, -4 }, { 20212, 10, -4 }, { 5725, 10, -4 }, { 18431, 10, -4 }, { 3716, 10, -4 }, { 32894, 10, -4 }, { 35655, 10, -4 }, { -17588, 10, -4 }, { 30052, 10, -4 }, { -39361, 10, -4 }, { -13912, 10, -4 }, { -19868, 10, -4 }, { 53556, 10, -4 }, { 51882, 10, -4 }, { 28073, 10, -4 }, { 1496, 10, -3 }, { -7934, 10, -4 }, { 62173, 10, -4 }, { 48964, 10, -4 }, { 27265, 10, -4 }, { 25617, 10, -4 }, { -53142, 10, -4 }, { -27428, 10, -4 }, { -7502, 10, -4 }, { -36369, 10, -4 }, { -67944, 10, -4 }, { -65362, 10, -4 }, { -72286, 10, -4 }, { 36966, 10, -4 }, { 34971, 10, -4 }, { 25443, 10, -4 }, { -18925, 10, -4 }, { -11419, 10, -4 }, { -10354, 10, -4 } }, z { { -5803, 10, -4 }, { 20579, 10, -4 }, { 6286, 10, -4 }, { -9263, 10, -4 }, { -8532, 10, -4 }, { -2824, 10, -4 }, { 9909, 10, -4 }, { 3266, 10, -4 }, { 241, 10, -4 }, { -1726, 10, -3 }, { 6912, 10, -4 }, { -6064, 10, -4 }, { 11267, 10, -4 }, { 15764, 10, -4 }, { 4619, 10, -4 }, { 5988, 10, -4 }, { -367, 10, -3 }, { 9492, 10, -4 }, { 953, 10, -4 }, { 622, 10, -4 }, { 213, 10, -4 }, { 22804, 10, -4 }, { -31, 10, -4 }, { -8031, 10, -4 }, { 5416, 10, -4 }, { -192, 10, -3 }, { 3047, 10, -4 }, { -4508, 10, -4 }, { -3175, 10, -4 }, { -5317, 10, -4 }, { -5924, 10, -4 }, { -498, 10, -3 }, { -1275, 10, -4 }, { -14956, 10, -4 }, { -9712, 10, -4 }, { 8512, 10, -4 }, { -22645, 10, -4 }, { -15443, 10, -4 }, { -6343, 10, -4 }, { 18173, 10, -4 }, { 15851, 10, -4 }, { 1663, 10, -3 }, { 25924, 10, -4 }, { -14101, 10, -4 }, { 2236, 10, -4 }, { 1434, 10, -4 }, { 11059, 10, -4 }, { 3441, 10, -4 }, { 26753, 10, -4 }, { 30357, 10, -4 }, { 6985, 10, -4 }, { -10122, 10, -4 }, { -18606, 10, -4 }, { -6781, 10, -4 }, { -1549, 10, -4 }, { 1693, 10, -4 }, { 13417, 10, -4 }, { 5683, 10, -4 }, { -1134, 10, -3 }, { -3506, 10, -4 }, { -7497, 10, -4 }, { -2615, 10, -4 }, { 29141, 10, -4 }, { 125, 10, -4 }, { -1745, 10, -3 }, { -12506, 10, -4 }, { 4306, 10, -4 }, { 11364, 10, -4 }, { 17719, 10, -4 }, { -15994, 10, -4 }, { -30223, 10, -4 }, { -27782, 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 "03965A8800000001" }, { 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 { 985107, 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 { 81384, 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 { "10290309 65 18123485022961893520", "10305334 12 17460013275342985136", "10675989 125 18410578357919366752", "11062273 19 18410578375499551772", "11297010 23 18410287030255979204", "11763715 3 16916229845187046450", "12788726 201 17036705348808867106", "13540713 4 18115041770035016627", "14068700 675 17770775719664861355", "14117953 113 18411702068199477260", "15021287 119 17981619161120307665", "15082195 135 18412542089501324986", "15198563 99 17403182495842075870", "15320295 44 18271800204075029981", "15324884 4 17677919905863335763", "15400415 2 18196100069543303464", "15439362 3 18409167680021339777", "15705408 1 18266755575675475692", "15950262 2 15505230048570747382", "167882 2 18410858745915358378", "19053607 189 18338782490646450353", "19304671 126 17752738296685526141", "20554085 129 18129929209083575392", "20775438 99 18337654387568895839", "21033648 144 17968928807843882581", "23522609 53 17702962348739374025", "23559900 14 18337675204900463011", "24771293 8 18198895912737129906", "25025965 108 16480834206588694292", "255183 313 17333402458474046986", "3103668 31 17474384055142398934", "4015057 19 18191881023608442771", "4017518 198 18338523066516556004", "4403749 210 17977101589616695784", "4409770 3 17904200682891444371", "44802255 64 17977113675722783724", "4516262 110 18410003369558035941", "46194498 28 18263070042731831165", "5171179 24 18119243961231005764", "563151 97 18196083571961314614", "57527295 17 17917712427083294025", "6898599 12 17759245485360620708", "9981440 41 18264494073034562209" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70719, 10, -2 }, { 1547, 10, -2 }, { 864, 10, -2 }, { 148, 10, -2 }, { 173, 10, -1 }, { 636, 10, -2 }, { 14, 10, -2 }, { -1726, 10, -2 }, { -782, 10, -2 }, { -1986, 10, -2 }, { -165, 10, -2 }, { 231, 10, -2 }, { 66, 10, -2 }, { 129, 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 { 1535667, 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 { 389, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 66, 74, 23, 11, 65, 50, 37, 25, 30, 61, 90, 62, 82, 106, 71, 17, 49, 101, 34, 63, 75, 83, 70, 91, 69, 58, 31, 32, 20, 73, 42, 41, 76, 72, 77, 4, 51, 7, 24, 99, 53, 8, 40, 18, 45, 19, 87, 100, 92, 15, 10, 12, 68, 59, 35, 85, 27, 64, 95, 16, 46, 33, 94, 89, 39, 105, 93, 104, 22, 79, 29, 36, 38, 102, 98, 57, 9, 78, 13, 67, 21, 5, 80, 81, 55, 44, 84, 48, 88, 103, 97, 26, 28, 43, 86, 56, 2, 60, 96, 54, 47, 52, 3, 14 } } } } }, 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 { "39", "1 -0.56", "10 -0.41", "11 0.16", "12 0.21", "13 0.21", "14 0.3", "15 -0.16", "16 -0.33", "17 0.27", "18 0.48", "2 -0.68", "21 -0.15", "22 0.28", "25 0.69", "26 -0.15", "27 0.28", "28 0.28", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 0.06", "33 -0.04", "34 0.11", "35 0.28", "36 0.18", "37 0.18", "4 -0.36", "48 0.27", "5 -0.02", "55 0.15", "6 -0.69", "60 0.15", "61 0.15", "62 0.37", "63 0.4", "7 -0.66", "8 0.03", "9 -0.49" } }, { 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 { 94, 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 { "16", "1 1 acceptor", "1 10 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 8 cation", "1 8 donor", "1 9 donor", "4 6 11 12 13 rings", "5 5 10 32 33 34 rings", "5 8 15 16 19 21 rings", "6 1 20 23 24 27 28 rings", "6 19 21 26 29 30 31 rings", "6 7 11 14 15 16 18 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }