PC-Compounds ::= { { id { id cid 60186987 }, 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 }, element { f, f, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 36, 37, 37, 38, 38, 39, 40, 40, 41 }, aid2 { 35, 39, 22, 59, 23, 25, 29, 36, 12, 17, 23, 18, 19, 25, 16, 21, 53, 25, 32, 60, 12, 13, 14, 15, 42, 43, 16, 20, 18, 44, 45, 19, 46, 47, 17, 22, 48, 49, 50, 51, 52, 21, 24, 26, 54, 55, 28, 27, 56, 29, 57, 29, 58, 30, 31, 33, 61, 34, 62, 37, 38, 35, 63, 35, 64, 65, 66, 67, 39, 68, 40, 69, 41, 41, 70, 71 }, order { 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, double, 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, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 7, top 16, bottom 22, below 48, 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 }, conformers { { x { { -70312, 10, -4 }, { 78734, 10, -4 }, { -53001, 10, -4 }, { -1747, 10, -3 }, { 46089, 10, -4 }, { -8669, 10, -4 }, { -23034, 10, -4 }, { 25473, 10, -4 }, { -29567, 10, -4 }, { 45394, 10, -4 }, { -1776, 10, -4 }, { -11045, 10, -4 }, { -10627, 10, -4 }, { 6284, 10, -4 }, { 8159, 10, -4 }, { -24314, 10, -4 }, { -32461, 10, -4 }, { 16899, 10, -4 }, { 18322, 10, -4 }, { -7448, 10, -4 }, { -1952, 10, -3 }, { -41516, 10, -4 }, { -2496, 10, -3 }, { 4458, 10, -4 }, { 39607, 10, -4 }, { -20271, 10, -4 }, { 3863, 10, -4 }, { -36848, 10, -4 }, { -8342, 10, -4 }, { -36262, 10, -4 }, { -4874, 10, -3 }, { 57921, 10, -4 }, { -47569, 10, -4 }, { -60048, 10, -4 }, { -59461, 10, -4 }, { -21486, 10, -4 }, { 62246, 10, -4 }, { 6592, 10, -3 }, { 7457, 10, -3 }, { 78243, 10, -4 }, { 82567, 10, -4 }, { -1472, 10, -3 }, { -5593, 10, -4 }, { -444, 10, -4 }, { 11439, 10, -4 }, { 13787, 10, -4 }, { 2738, 10, -4 }, { -38648, 10, -4 }, { 12299, 10, -4 }, { 22616, 10, -4 }, { 25312, 10, -4 }, { 13458, 10, -4 }, { -3936, 10, -3 }, { -36529, 10, -4 }, { -44872, 10, -4 }, { 14157, 10, -4 }, { -30062, 10, -4 }, { 13097, 10, -4 }, { -58647, 10, -4 }, { 40182, 10, -4 }, { -27046, 10, -4 }, { -49306, 10, -4 }, { -47117, 10, -4 }, { -69307, 10, -4 }, { -19885, 10, -4 }, { -26312, 10, -4 }, { -27848, 10, -4 }, { 56113, 10, -4 }, { 62996, 10, -4 }, { 84451, 10, -4 }, { 92156, 10, -4 } }, y { { -3519, 10, -3 }, { -2339, 10, -3 }, { 8603, 10, -4 }, { -34485, 10, -4 }, { -4559, 10, -4 }, { 64857, 10, -4 }, { -11891, 10, -4 }, { -9084, 10, -4 }, { 2315, 10, -3 }, { -15378, 10, -4 }, { 1872, 10, -4 }, { -8967, 10, -4 }, { 13124, 10, -4 }, { -4257, 10, -4 }, { 6929, 10, -4 }, { 11571, 10, -4 }, { -598, 10, -4 }, { -14412, 10, -4 }, { -37, 10, -2 }, { 26188, 10, -4 }, { 32227, 10, -4 }, { 1427, 10, -4 }, { -24926, 10, -4 }, { 33522, 10, -4 }, { -9254, 10, -4 }, { 45181, 10, -4 }, { 46482, 10, -4 }, { -27609, 10, -4 }, { 52228, 10, -4 }, { -26189, 10, -4 }, { -31592, 10, -4 }, { -1237, 10, -3 }, { -28746, 10, -4 }, { -3415, 10, -3 }, { -32726, 10, -4 }, { 70184, 10, -4 }, { -19501, 10, -4 }, { -2276, 10, -4 }, { -16538, 10, -4 }, { 687, 10, -4 }, { -6444, 10, -4 }, { -5416, 10, -4 }, { -18221, 10, -4 }, { -8948, 10, -4 }, { 3792, 10, -4 }, { 15546, 10, -4 }, { 10459, 10, -4 }, { -2646, 10, -4 }, { -23594, 10, -4 }, { -17151, 10, -4 }, { 646, 10, -4 }, { -12119, 10, -4 }, { 24736, 10, -4 }, { 6962, 10, -4 }, { -8187, 10, -4 }, { 29266, 10, -4 }, { 49037, 10, -4 }, { 52034, 10, -4 }, { 9725, 10, -4 }, { -22728, 10, -4 }, { -23083, 10, -4 }, { -32745, 10, -4 }, { -27637, 10, -4 }, { -37251, 10, -4 }, { 80305, 10, -4 }, { 64457, 10, -4 }, { 7113, 10, -3 }, { -2739, 10, -3 }, { 3784, 10, -4 }, { 8587, 10, -4 }, { -4131, 10, -4 } }, z { { 25685, 10, -4 }, { 29655, 10, -4 }, { -16051, 10, -4 }, { -7386, 10, -4 }, { -24484, 10, -4 }, { 14344, 10, -4 }, { -1018, 10, -3 }, { -14979, 10, -4 }, { -97, 10, -4 }, { -398, 10, -3 }, { -11695, 10, -4 }, { -18274, 10, -4 }, { -6452, 10, -4 }, { 48, 10, -4 }, { -22468, 10, -4 }, { -5072, 10, -4 }, { -8018, 10, -4 }, { -4285, 10, -4 }, { -2658, 10, -3 }, { -1421, 10, -4 }, { 228, 10, -3 }, { -20164, 10, -4 }, { -5442, 10, -4 }, { 576, 10, -4 }, { -15095, 10, -4 }, { 7544, 10, -4 }, { 5842, 10, -4 }, { 2716, 10, -4 }, { 9229, 10, -4 }, { 1658, 10, -3 }, { -339, 10, -3 }, { 1921, 10, -4 }, { 24337, 10, -4 }, { 4366, 10, -4 }, { 1823, 10, -3 }, { 17615, 10, -4 }, { 13102, 10, -4 }, { -3437, 10, -4 }, { 18925, 10, -4 }, { 2386, 10, -4 }, { 13568, 10, -4 }, { -27994, 10, -4 }, { -20308, 10, -4 }, { 7339, 10, -4 }, { 5466, 10, -4 }, { -18753, 10, -4 }, { -31333, 10, -4 }, { 777, 10, -4 }, { -8081, 10, -4 }, { 4595, 10, -4 }, { -33796, 10, -4 }, { -31626, 10, -4 }, { 1844, 10, -4 }, { -28198, 10, -4 }, { -24189, 10, -4 }, { -1804, 10, -4 }, { 10102, 10, -4 }, { 7305, 10, -4 }, { -23887, 10, -4 }, { 684, 10, -4 }, { 21435, 10, -4 }, { -14183, 10, -4 }, { 35131, 10, -4 }, { -384, 10, -4 }, { 21476, 10, -4 }, { 25609, 10, -4 }, { 8749, 10, -4 }, { 1738, 10, -3 }, { -11922, 10, -4 }, { -174, 10, -3 }, { 18111, 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 "0396616B00000001" }, { 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 { 123078, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 71226, 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 { "10074138 170 18195816167155358785", "11136131 41 17476922823696755937", "11297750 10 18189609626808071221", "11399510 152 18269538491656784490", "11456790 92 18043270092608611947", "11621639 307 13398615144654605738", "12106331 60 18341901779558890708", "12788726 201 18196364828284914229", "14068700 686 18059011671264586710", "15684970 41 18268136742230705347", "16096371 109 16682327205994711744", "16114785 44 17983582905672122465", "18393751 57 17619073828206835240", "18603816 31 14634875227856098810", "19315092 285 18113622326525177652", "21639891 77 18408039620051623389", "21796203 349 18194140717957224211", "22956985 138 17904477759489211135", "2747138 104 18343023285845901828", "3418910 222 18409456912532115260", "376196 1 17123671259409444572", "5171179 24 18195810889705727263", "58083652 198 18268144434727960167", "6376802 137 18261398870471849562", "6697151 62 18268709597043258687", "9555976 147 18265044740209588058", "9896288 288 18267871579645253794", "9961470 85 17906735795659071054" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 78581, 10, -2 }, { 1803, 10, -2 }, { 8, 10, 0 }, { 243, 10, -2 }, { 3701, 10, -2 }, { 1811, 10, -2 }, { 22, 10, -2 }, { -2414, 10, -2 }, { 12, 10, 0 }, { -1239, 10, -2 }, { 673, 10, -2 }, { 33, 10, -2 }, { -128, 10, -2 }, { 57, 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 { 1731344, 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 { 4237, 10, -1 } } } } }, 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, 139, 69, 81, 61, 41, 107, 129, 87, 90, 64, 27, 37, 78, 82, 44, 39, 57, 112, 85, 127, 66, 54, 133, 15, 74, 125, 75, 118, 117, 83, 138, 80, 52, 65, 45, 11, 105, 76, 92, 29, 98, 113, 17, 97, 20, 14, 128, 93, 136, 123, 131, 72, 28, 36, 88, 91, 18, 55, 19, 32, 8, 58, 134, 100, 110, 9, 71, 89, 21, 46, 25, 86, 23, 122, 132, 70, 124, 53, 103, 31, 6, 73, 95, 135, 22, 104, 16, 96, 3, 59, 130, 101, 50, 108, 109, 42, 84, 38, 49, 115, 62, 68, 126, 121, 79, 51, 116, 77, 10, 99, 63, 40, 35, 102, 60, 137, 120, 111, 94, 34, 56, 43, 24, 106, 13, 47, 33, 26, 48, 5, 114, 30, 67, 12, 2, 4, 119, 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 { "52", "1 -0.19", "10 -0.55", "11 0.18", "12 0.3", "13 -0.18", "16 -0.33", "17 0.48", "18 0.3", "19 0.3", "2 -0.19", "21 -0.15", "22 0.28", "23 0.54", "24 -0.15", "25 0.69", "26 -0.15", "27 -0.15", "28 0.09", "29 0.08", "3 -0.68", "30 -0.15", "31 -0.15", "32 0.12", "33 -0.15", "34 -0.15", "35 0.19", "36 0.28", "37 -0.15", "38 -0.15", "39 0.19", "4 -0.57", "40 -0.15", "41 -0.15", "5 -0.57", "53 0.27", "56 0.15", "57 0.15", "58 0.15", "59 0.4", "6 -0.36", "60 0.37", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.15", "69 0.15", "7 -0.66", "70 0.15", "71 0.15", "8 -0.66", "9 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 { 86, 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 { "14", "1 10 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 cation", "1 9 donor", "5 9 13 16 20 21 rings", "6 20 21 24 26 27 29 rings", "6 28 30 31 33 34 35 rings", "6 32 37 38 39 40 41 rings", "6 7 11 12 13 16 17 rings", "6 8 11 14 15 18 19 rings" } } }, count { heavy-atom 41, 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 } } }