PC-Compounds ::= { { id { id cid 53119109 }, 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 }, element { br, s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 21, 4, 5, 7, 16, 16, 21, 15, 12, 13, 15, 18, 39, 10, 11, 14, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 15, 37, 38, 17, 19, 40, 20, 41, 42, 21, 43, 22, 23, 24, 44, 25, 45, 26, 46, 26, 47, 27, 48, 49, 50 }, order { single, double, double, single, single, single, single, double, 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, single, single, double, single, double, single, single, single, double, single, double, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -69355, 10, -4 }, { -41348, 10, -4 }, { -50694, 10, -4 }, { -40397, 10, -4 }, { -44873, 10, -4 }, { 24148, 10, -4 }, { -26846, 10, -4 }, { 33521, 10, -4 }, { -1818, 10, -4 }, { -15104, 10, -4 }, { -228, 10, -3 }, { -26943, 10, -4 }, { -14315, 10, -4 }, { 9897, 10, -4 }, { 23072, 10, -4 }, { -52676, 10, -4 }, { -62977, 10, -4 }, { 47223, 10, -4 }, { -69327, 10, -4 }, { 54608, 10, -4 }, { -63637, 10, -4 }, { 58824, 10, -4 }, { 57281, 10, -4 }, { 6571, 10, -3 }, { 64169, 10, -4 }, { 68383, 10, -4 }, { 75754, 10, -4 }, { -663, 10, -4 }, { -16305, 10, -4 }, { -15074, 10, -4 }, { 6867, 10, -4 }, { -2857, 10, -4 }, { -26404, 10, -4 }, { -36057, 10, -4 }, { -14535, 10, -4 }, { -13497, 10, -4 }, { 8379, 10, -4 }, { 10703, 10, -4 }, { 31603, 10, -4 }, { -65838, 10, -4 }, { 47356, 10, -4 }, { 52095, 10, -4 }, { -77647, 10, -4 }, { 56799, 10, -4 }, { 54042, 10, -4 }, { 68929, 10, -4 }, { 66174, 10, -4 }, { 82799, 10, -4 }, { 81594, 10, -4 }, { 687, 10, -2 } }, y { { 37326, 10, -4 }, { -11308, 10, -4 }, { 15785, 10, -4 }, { -6325, 10, -4 }, { -25084, 10, -4 }, { -18166, 10, -4 }, { -7579, 10, -4 }, { -921, 10, -4 }, { -7954, 10, -4 }, { -3771, 10, -4 }, { -5404, 10, -4 }, { -10633, 10, -4 }, { -12244, 10, -4 }, { -555, 10, -4 }, { -7712, 10, -4 }, { -1003, 10, -4 }, { -3634, 10, -4 }, { -5489, 10, -4 }, { 8288, 10, -4 }, { 39, 10, -4 }, { 19579, 10, -4 }, { 13336, 10, -4 }, { -8128, 10, -4 }, { 18466, 10, -4 }, { -2998, 10, -4 }, { 10299, 10, -4 }, { 15787, 10, -4 }, { -18756, 10, -4 }, { 7117, 10, -4 }, { -6289, 10, -4 }, { -9011, 10, -4 }, { 5392, 10, -4 }, { -21481, 10, -4 }, { -7011, 10, -4 }, { -9653, 10, -4 }, { -23138, 10, -4 }, { 113, 10, -4 }, { 9684, 10, -4 }, { 7776, 10, -4 }, { -1362, 10, -3 }, { -1645, 10, -3 }, { -2289, 10, -4 }, { 8464, 10, -4 }, { 19792, 10, -4 }, { -185, 10, -2 }, { 28846, 10, -4 }, { -9454, 10, -4 }, { 23598, 10, -4 }, { 7986, 10, -4 }, { 20046, 10, -4 } }, z { { -6528, 10, -4 }, { 13684, 10, -4 }, { 7638, 10, -4 }, { 27232, 10, -4 }, { 11023, 10, -4 }, { -7508, 10, -4 }, { 5338, 10, -4 }, { -19952, 10, -4 }, { -9581, 10, -4 }, { -16015, 10, -4 }, { 5541, 10, -4 }, { -9265, 10, -4 }, { 11957, 10, -4 }, { -1599, 10, -3 }, { -1386, 10, -3 }, { 491, 10, -3 }, { -3849, 10, -4 }, { -19509, 10, -4 }, { -8382, 10, -4 }, { -7663, 10, -4 }, { -2912, 10, -4 }, { -766, 10, -3 }, { 3324, 10, -4 }, { 333, 10, -3 }, { 14314, 10, -4 }, { 14319, 10, -4 }, { 26066, 10, -4 }, { -11231, 10, -4 }, { -15273, 10, -4 }, { -26686, 10, -4 }, { 10371, 10, -4 }, { 7456, 10, -4 }, { -1076, 10, -3 }, { -14066, 10, -4 }, { 22593, 10, -4 }, { 11077, 10, -4 }, { -26841, 10, -4 }, { -12149, 10, -4 }, { -24844, 10, -4 }, { -6888, 10, -4 }, { -19434, 10, -4 }, { -2879, 10, -3 }, { -15312, 10, -4 }, { -16166, 10, -4 }, { 3462, 10, -4 }, { 3222, 10, -4 }, { 22823, 10, -4 }, { 23011, 10, -4 }, { 31066, 10, -4 }, { 3327, 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 "032A888500000001" }, { 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 { 433349, 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 { 40614, 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 18272370905922128454", "10280341 67 18191578658913695909", "10554248 39 15985111760842604428", "10591671 39 13686297984814430141", "11101153 10 16056883528880209899", "11315621 246 11743831440136781637", "11387372 6 12108087599557870881", "11443803 9 18040432175887474331", "11476731 118 17846497010880155176", "11761917 142 18191584151464788861", "12107183 9 16732994136552756165", "12166972 35 10375865286068138666", "125118 31 18411420592300061876", "12616971 3 14779842584709694463", "12838862 33 16558735846719959592", "13553643 44 11025804145693454832", "13668630 136 8430313549857318484", "13782708 43 8069738564293925821", "13878862 14 17274821321228683948", "14202776 33 14045749184133142073", "14344974 204 11026672820631315121", "14347424 109 16660645189678073252", "14400156 162 12685091437501163901", "14444916 359 8142086485859433157", "14528608 73 14620802587380824574", "14598715 104 18343576331030414065", "14767858 380 14836402523419338605", "15021287 119 14851610985888598655", "15183329 4 16588031224832958934", "15326921 28 17242437336362884853", "15350500 55 18202559610314817464", "15352257 5 8214141862966034769", "1577012 14 16298678268973976678", "16993089 31 11097854082014871937", "16994733 274 18272080587280889641", "17134984 74 8574438643352176880", "18335252 114 16559033797191268668", "18927931 339 10735875037799116691", "20511986 3 18272931609202128559", "21130935 74 17675928720270516882", "21150785 3 14836402536267323845", "21859007 373 18411134693211695869", "23081809 10 16588598611382251615", "23522609 53 16227484852283476423", "23569943 247 14634854358214953680", "2748736 6 16988565693271137360", "312425 54 17022906782770013464", "3472631 163 15913049872190846452", "34797466 226 10375861979597065262", "3680242 22 15502373448526276154", "393628 179 18264478504591381013", "4169191 19 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}, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3198, 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, 110, 115, 86, 27, 48, 23, 13, 96, 120, 50, 32, 76, 61, 98, 118, 112, 64, 10, 89, 39, 138, 77, 111, 117, 94, 122, 105, 78, 84, 126, 25, 104, 8, 14, 116, 113, 97, 80, 30, 52, 11, 42, 2, 54, 53, 49, 124, 127, 72, 131, 4, 51, 130, 5, 12, 55, 36, 7, 44, 83, 33, 62, 35, 99, 129, 70, 56, 109, 58, 82, 6, 38, 18, 95, 65, 88, 85, 60, 68, 106, 135, 91, 87, 21, 92, 102, 57, 74, 125, 93, 136, 29, 9, 119, 107, 19, 41, 22, 79, 139, 3, 45, 81, 137, 46, 101, 133, 69, 47, 59, 121, 100, 43, 90, 28, 132, 128, 15, 63, 31, 108, 16, 103, 134, 66, 20, 26, 75, 71, 123, 114, 37, 67, 34, 17, 24, 73, 40 } } } } }, 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 { "31", "1 -0.06", "12 0.36", "13 0.36", "14 0.06", "15 0.57", "16 -0.02", "17 -0.15", "18 0.44", "19 -0.15", "2 1.5", "20 -0.14", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 0.14", "3 -0.08", "39 0.37", "4 -0.65", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.65", "6 -0.57", "7 -0.85", "8 -0.73" } }, { 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 { 82, 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 { "8", "1 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 3 16 17 19 21 rings", "6 20 22 23 24 25 26 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 2 } } }