PC-Compounds ::= { { id { id cid 25034551 }, 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 }, element { o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 15, 18, 5, 15, 48, 17, 20, 21, 9, 10, 11, 9, 12, 13, 33, 10, 12, 14, 34, 11, 13, 14, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 16, 17, 18, 49, 19, 20, 22, 23, 24, 50, 51, 25, 52, 26, 53, 28, 54, 55, 26, 27, 56, 30, 31, 57, 29, 58, 59, 32, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, order { double, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, 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 } }, 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 }, conformers { { x { { 186, 10, -2 }, { 3126, 10, -4 }, { 22581, 10, -4 }, { -22324, 10, -4 }, { 36943, 10, -4 }, { 55783, 10, -4 }, { 58682, 10, -4 }, { 58043, 10, -4 }, { 40516, 10, -4 }, { 43406, 10, -4 }, { 42769, 10, -4 }, { 62009, 10, -4 }, { 61374, 10, -4 }, { 6426, 10, -3 }, { 14752, 10, -4 }, { 438, 10, -4 }, { -8575, 10, -4 }, { -4569, 10, -4 }, { -19316, 10, -4 }, { -27883, 10, -4 }, { -3133, 10, -3 }, { -24393, 10, -4 }, { -41728, 10, -4 }, { -36999, 10, -4 }, { -38149, 10, -4 }, { -46795, 10, -4 }, { -43613, 10, -4 }, { -4615, 10, -3 }, { -51727, 10, -4 }, { -39538, 10, -4 }, { -39698, 10, -4 }, { -60495, 10, -4 }, { 58208, 10, -4 }, { 63158, 10, -4 }, { 62059, 10, -4 }, { 35954, 10, -4 }, { 36636, 10, -4 }, { 39642, 10, -4 }, { 40921, 10, -4 }, { 40263, 10, -4 }, { 38251, 10, -4 }, { 58219, 10, -4 }, { 72885, 10, -4 }, { 7224, 10, -3 }, { 57128, 10, -4 }, { 62088, 10, -4 }, { 75176, 10, -4 }, { 18224, 10, -4 }, { -5523, 10, -4 }, { -39297, 10, -4 }, { -25885, 10, -4 }, { -17607, 10, -4 }, { -49045, 10, -4 }, { -42514, 10, -4 }, { -28675, 10, -4 }, { -57571, 10, -4 }, { -54587, 10, -4 }, { -40538, 10, -4 }, { -54426, 10, -4 }, { -57595, 10, -4 }, { -43488, 10, -4 }, { -44486, 10, -4 }, { -4244, 10, -3 }, { -28731, 10, -4 }, { -28897, 10, -4 }, { -42715, 10, -4 }, { -44646, 10, -4 }, { -69013, 10, -4 }, { -64386, 10, -4 }, { -5482, 10, -3 } }, y { { 15104, 10, -4 }, { -19987, 10, -4 }, { -1429, 10, -4 }, { 11037, 10, -4 }, { 66, 10, -4 }, { 16065, 10, -4 }, { -967, 10, -4 }, { -8386, 10, -4 }, { 14394, 10, -4 }, { -2576, 10, -4 }, { -9966, 10, -4 }, { 13342, 10, -4 }, { 596, 10, -3 }, { -1098, 10, -3 }, { 6274, 10, -4 }, { 2858, 10, -4 }, { 12481, 10, -4 }, { -10711, 10, -4 }, { -12556, 10, -4 }, { -1604, 10, -4 }, { 22233, 10, -4 }, { -25252, 10, -4 }, { -3992, 10, -4 }, { 27797, 10, -4 }, { -27263, 10, -4 }, { -16661, 10, -4 }, { -40746, 10, -4 }, { 39882, 10, -4 }, { 45108, 10, -4 }, { -4549, 10, -3 }, { -51384, 10, -4 }, { 57351, 10, -4 }, { 26257, 10, -4 }, { -2859, 10, -4 }, { -15536, 10, -4 }, { 1653, 10, -3 }, { 21972, 10, -4 }, { 4263, 10, -4 }, { -12701, 10, -4 }, { -20249, 10, -4 }, { -8391, 10, -4 }, { 20584, 10, -4 }, { 14685, 10, -4 }, { 7172, 10, -4 }, { 7889, 10, -4 }, { -2124, 10, -3 }, { -10064, 10, -4 }, { -8286, 10, -4 }, { 22629, 10, -4 }, { 19432, 10, -4 }, { 30278, 10, -4 }, { -33516, 10, -4 }, { 3781, 10, -4 }, { 20163, 10, -4 }, { 30805, 10, -4 }, { -18049, 10, -4 }, { -40236, 10, -4 }, { 47838, 10, -4 }, { 37047, 10, -4 }, { 37267, 10, -4 }, { 47716, 10, -4 }, { -54954, 10, -4 }, { -38127, 10, -4 }, { -47072, 10, -4 }, { -53197, 10, -4 }, { -48262, 10, -4 }, { -60908, 10, -4 }, { 55015, 10, -4 }, { 6091, 10, -3 }, { 65504, 10, -4 } }, z { { -14884, 10, -4 }, { -931, 10, -4 }, { 1058, 10, -4 }, { -8216, 10, -4 }, { 1901, 10, -4 }, { 733, 10, -3 }, { -11032, 10, -4 }, { 1305, 10, -3 }, { 6411, 10, -4 }, { -1188, 10, -3 }, { 12103, 10, -4 }, { -6469, 10, -4 }, { 17489, 10, -4 }, { -778, 10, -4 }, { -7297, 10, -4 }, { -639, 10, -3 }, { -8647, 10, -4 }, { -31, 10, -2 }, { -257, 10, -3 }, { -5148, 10, -4 }, { -10848, 10, -4 }, { 507, 10, -4 }, { -4492, 10, -4 }, { 2186, 10, -4 }, { 1072, 10, -4 }, { -1421, 10, -4 }, { 4349, 10, -4 }, { -31, 10, -4 }, { 13211, 10, -4 }, { 18427, 10, -4 }, { -6083, 10, -4 }, { 11121, 10, -4 }, { 10543, 10, -4 }, { -20853, 10, -4 }, { 20315, 10, -4 }, { 16169, 10, -4 }, { -482, 10, -4 }, { -19564, 10, -4 }, { -15333, 10, -4 }, { 918, 10, -3 }, { 21987, 10, -4 }, { -13784, 10, -4 }, { -5999, 10, -4 }, { 18383, 10, -4 }, { 27418, 10, -4 }, { -3996, 10, -4 }, { -205, 10, -4 }, { 7153, 10, -4 }, { -11004, 10, -4 }, { -17847, 10, -4 }, { -1598, 10, -3 }, { 2451, 10, -4 }, { -6475, 10, -4 }, { 7768, 10, -4 }, { 8689, 10, -4 }, { -1056, 10, -4 }, { 4298, 10, -4 }, { -5079, 10, -4 }, { -6644, 10, -4 }, { 18135, 10, -4 }, { 19956, 10, -4 }, { 20868, 10, -4 }, { 26005, 10, -4 }, { 19252, 10, -4 }, { -6233, 10, -4 }, { -16143, 10, -4 }, { -3893, 10, -4 }, { 4654, 10, -4 }, { 20712, 10, -4 }, { 6521, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017DFF3700000001" }, { 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 { 844396, 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 { 73453, 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 { "10319688 45 18124591135886221439", "10411042 1 18049442845017523455", "10595046 47 18115304600822003622", "11007060 377 18200314313092219689", 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17631188410550384788", "255183 313 18335711477761170893", "3418910 222 18045225092311547660", "3627633 1 18268147742385190263", "4058900 60 17838623262738682665", "4073 2 18410854348459554446", "4144715 1 18413392046781954960", "497634 4 18113330942431018446", "508180 173 15912468096958327297", "5104073 3 18335969918727683192", "59755656 520 18266739082816474285", "6009941 240 18201433624286907512", "6058803 2 18042422376652077069", "6697151 62 17834662079206087471", "6698420 124 18128259973985498041", "6700243 42 17840344238425910727", "9555976 147 18409162216896240400", "9658208 31 18195827184046692509", "9896288 288 18410293627093773115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63684, 10, -2 }, { 1764, 10, -2 }, { 649, 10, -2 }, { 134, 10, -2 }, { 1943, 10, -2 }, { 144, 10, -2 }, { 32, 10, -2 }, { 648, 10, -2 }, { 455, 10, -2 }, { -2214, 10, -2 }, { 275, 10, -2 }, { 65, 10, -2 }, { 1, 10, -1 }, { -105, 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 { 1372885, 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 { 3438, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 4, 2, 12, 10, 11, 14, 7, 6, 5, 17, 21, 8, 3, 13, 20, 9, 15, 16, 18 } } } } }, 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 { "22", "1 -0.57", "15 0.62", "16 0.03", "17 -0.05", "18 0.47", "19 0.09", "2 -0.57", "20 0.1", "21 0.37", "22 -0.15", "23 -0.15", "25 -0.14", "26 -0.15", "27 0.14", "3 -0.73", "4 -0.57", "48 0.37", "49 0.15", "5 0.3", "52 0.15", "53 0.15", "56 0.15" } }, { 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 { 92, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 32 hydrophobe", "1 4 cation", "3 27 30 31 hydrophobe", "6 19 20 22 23 25 26 rings", "6 4 16 17 18 19 20 rings", "6 5 6 7 9 10 12 rings", "6 5 6 8 9 11 13 rings", "6 5 7 8 10 11 14 rings", "6 6 7 8 12 13 14 rings" } } }, count { heavy-atom 32, 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 } } }