PC-Compounds ::= { { id { id cid 60186877 }, 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 { s, f, o, 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, 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, 1, 1, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 38, 39, 40, 40, 41 }, aid2 { 4, 5, 9, 27, 39, 23, 60, 24, 29, 38, 15, 18, 24, 19, 20, 17, 22, 53, 24, 32, 59, 13, 14, 15, 16, 19, 42, 43, 20, 44, 45, 46, 47, 17, 21, 18, 23, 48, 49, 50, 51, 52, 22, 25, 26, 54, 55, 28, 56, 29, 57, 30, 31, 29, 58, 33, 61, 34, 62, 36, 37, 35, 63, 35, 64, 65, 39, 66, 40, 67, 68, 69, 70, 41, 41, 71, 72 }, order { double, double, single, 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, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 8, top 23, bottom 17, below 48, parity counterclockwise, 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 { { -23009, 10, -4 }, { -42671, 10, -4 }, { 26468, 10, -4 }, { -1949, 10, -3 }, { -27041, 10, -4 }, { -22578, 10, -4 }, { 73627, 10, -4 }, { -53, 10, -4 }, { -10334, 10, -4 }, { 36842, 10, -4 }, { -8903, 10, -4 }, { 7223, 10, -4 }, { 7312, 10, -4 }, { 1429, 10, -4 }, { -1678, 10, -4 }, { 21184, 10, -4 }, { 23543, 10, -4 }, { 13585, 10, -4 }, { -6172, 10, -4 }, { -11822, 10, -4 }, { 3368, 10, -3 }, { 43265, 10, -4 }, { 15851, 10, -4 }, { -1144, 10, -3 }, { 37893, 10, -4 }, { 56734, 10, -4 }, { -35747, 10, -4 }, { 51325, 10, -4 }, { 60608, 10, -4 }, { -44419, 10, -4 }, { -37128, 10, -4 }, { -15608, 10, -4 }, { -54472, 10, -4 }, { -47182, 10, -4 }, { -55855, 10, -4 }, { -26052, 10, -4 }, { 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}, { 8557, 10, -4 }, { 18166, 10, -4 }, { -31866, 10, -4 }, { -1706, 10, -3 }, { -8793, 10, -4 }, { 1027, 10, -4 }, { 20635, 10, -4 }, { 20562, 10, -4 }, { -20306, 10, -4 }, { -228, 10, -4 }, { -36083, 10, -4 }, { -21694, 10, -4 }, { -11806, 10, -4 }, { -25956, 10, -4 }, { -4174, 10, -3 }, { 43663, 10, -4 }, { -21485, 10, -4 }, { -37269, 10, -4 }, { -27143, 10, -4 }, { 39523, 10, -4 }, { 57069, 10, -4 }, { -289, 10, -3 }, { 48788, 10, -4 }, { 66336, 10, -4 }, { 62196, 10, -4 }, { -25441, 10, -4 }, { -30717, 10, -4 }, { -14086, 10, -4 }, { 78, 10, -3 }, { -459, 10, -3 }, { -4109, 10, -4 }, { 2754, 10, -3 }, { -27223, 10, -4 }, { -42333, 10, -4 }, { -16949, 10, -4 }, { -11935, 10, -4 }, { 19979, 10, -4 }, { 2506, 10, -3 }, { 11434, 10, -4 }, { -28126, 10, -4 }, { 7884, 10, -4 }, { -30616, 10, -4 }, { 38066, 10, -4 }, { 31351, 10, -4 }, { -21382, 10, -4 }, { -49627, 10, -4 }, { -13592, 10, -4 }, { -41666, 10, -4 }, { -2366, 10, -3 }, { 29228, 10, -4 }, { 60426, 10, -4 }, { -5825, 10, -4 }, { -1685, 10, -4 }, { 6482, 10, -4 }, { 76774, 10, -4 }, { 69407, 10, -4 } }, z { { -12064, 10, -4 }, { -24705, 10, -4 }, { 30864, 10, -4 }, { -8131, 10, -4 }, { -2563, 10, -3 }, { 7301, 10, -4 }, { -12902, 10, -4 }, { 12012, 10, -4 }, { -7558, 10, -4 }, { 7543, 10, -4 }, { 7783, 10, -4 }, { 3634, 10, -4 }, { 8487, 10, -4 }, { -10746, 10, -4 }, { 13542, 10, -4 }, { 3718, 10, -4 }, { 8835, 10, -4 }, { 14505, 10, -4 }, { 6734, 10, -4 }, { -123, 10, -2 }, { -1554, 10, -4 }, { 1191, 10, -4 }, { 2941, 10, -3 }, { 8818, 10, -4 }, { -8573, 10, -4 }, { -2428, 10, -4 }, { -1228, 10, -4 }, { -12274, 10, -4 }, { -9192, 10, -4 }, { -533, 10, -3 }, { 11447, 10, -4 }, { -415, 10, -4 }, { 3245, 10, -4 }, { 20022, 10, -4 }, { 15919, 10, -4 }, { -8683, 10, -4 }, { -222, 10, -4 }, { -9451, 10, -4 }, { -16758, 10, -4 }, { -8298, 10, -4 }, { -16564, 10, -4 }, { 19012, 10, -4 }, { 2922, 10, -4 }, { -17731, 10, -4 }, { -14, 10, -1 }, { 12684, 10, -4 }, { 23918, 10, -4 }, { 8962, 10, -4 }, { 13246, 10, -4 }, { 974, 10, -3 }, { -22918, 10, -4 }, { -6785, 10, -4 }, { 10501, 10, -4 }, { 34017, 10, -4 }, { 34819, 10, -4 }, { -11294, 10, -4 }, { 136, 10, -4 }, { -17649, 10, -4 }, { 13188, 10, -4 }, { 40395, 10, -4 }, { -15141, 10, -4 }, { 14866, 10, -4 }, { 58, 10, -4 }, { 29894, 10, -4 }, { 22596, 10, -4 }, { -9458, 10, -4 }, { 6173, 10, -4 }, { -13091, 10, -4 }, { 1405, 10, -4 }, { -14492, 10, -4 }, { -8151, 10, -4 }, { -22854, 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 "039660FD00000001" }, { 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 { 1082189, 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 { 76318, 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 { "10010297 198 17257663738435271351", "10258939 38 18195509610497788928", "10290309 65 17835533625851457953", "10985338 1 16957022693324744729", "11297750 10 18271242820172767216", "11445158 3 16823864636472029276", "11991303 11 18191028898033453460", "12422481 6 17631740494210666515", "12788726 201 18407758140590483282", "13690498 29 18341058479915516334", "14675019 173 18264499549655700739", "15081414 286 17978511158673934987", "15198563 99 18409454691104978429", "15484559 13 17477188445431692925", "15664458 14 18055637205807633637", "15705408 1 17696465561852538582", "15775530 1 17986928904090910456", "16087824 20 18340778066022568483", "16993438 75 18264212413669461625", "19309040 13 11210265617040321903", "22440779 20 18410571811919125213", "24771750 20 16675853904263096852", "25223398 141 18335702689334638324", "3103668 31 18409449172282797861", "4058900 60 17689716355422136773", "44802255 64 18120112602124963580", "463206 1 15959773193659040961", "504843 32 18193561056148312844", "5080951 261 18130501942914227338", "9961470 85 17765704729853672834" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 79107, 10, -2 }, { 1293, 10, -2 }, { 1037, 10, -2 }, { 213, 10, -2 }, { 2105, 10, -2 }, { 1719, 10, -2 }, { 65, 10, -2 }, { -1178, 10, -2 }, { -338, 10, -2 }, { -1861, 10, -2 }, { -465, 10, -2 }, { -66, 10, -2 }, { 89, 10, -2 }, { 484, 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 { 1721341, 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 { 4365, 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, 113, 32, 23, 121, 104, 51, 33, 84, 93, 97, 117, 19, 101, 87, 75, 64, 94, 107, 85, 56, 22, 106, 82, 118, 49, 81, 95, 70, 73, 91, 83, 12, 86, 66, 122, 37, 13, 50, 74, 116, 119, 25, 72, 99, 58, 62, 41, 71, 36, 38, 31, 35, 92, 34, 4, 88, 103, 5, 59, 100, 110, 7, 123, 26, 29, 27, 120, 102, 115, 30, 98, 53, 3, 10, 46, 105, 17, 6, 2, 40, 54, 90, 15, 47, 76, 21, 42, 111, 55, 80, 61, 52, 78, 69, 57, 44, 63, 39, 79, 8, 112, 60, 20, 108, 67, 14, 77, 48, 89, 68, 114, 24, 45, 28, 9, 109, 65, 11, 43, 96, 18, 16 } } } } }, 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 { "53", "1 1.45", "10 0.03", "11 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"1 10 donor", "1 11 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 10 16 17 21 22 rings", "6 21 22 25 26 28 29 rings", "6 27 30 31 33 34 35 rings", "6 32 36 37 39 40 41 rings", "6 8 12 15 16 17 18 rings", "6 9 12 13 14 19 20 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 } } }