PC-Compounds ::= { { id { id cid 69200921 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 19, 29, 31, 11, 12, 13, 8, 14, 43, 17, 19, 20, 17, 21, 21, 30, 9, 10, 33, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 15, 16, 42, 17, 18, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 22, 23, 24, 22, 25, 26, 54, 27, 55, 28, 56, 29, 57, 29, 58, 30, 59, 60, 32, 61, 62, 63, 64, 65 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 17, bottom 18, below 44, parity any, 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 }, conformers { { x { { -2201, 10, -3 }, { 31904, 10, -4 }, { 29974, 10, -4 }, { -3357, 10, -4 }, { -14399, 10, -4 }, { -284, 10, -2 }, { -4932, 10, -3 }, { 6153, 10, -4 }, { 5993, 10, -4 }, { 20312, 10, -4 }, { 166, 10, -2 }, { 30452, 10, -4 }, { 40054, 10, -4 }, { -6925, 10, -4 }, { 43799, 10, -4 }, { 34818, 10, -4 }, { -17286, 10, -4 }, { -12528, 10, -4 }, { -2341, 10, -3 }, { -2492, 10, -4 }, { -38011, 10, -4 }, { -35914, 10, -4 }, { 6496, 10, -4 }, { 79, 10, -4 }, { -45823, 10, -4 }, { 18054, 10, -4 }, { 11638, 10, -4 }, { -57503, 10, -4 }, { 20625, 10, -4 }, { -58759, 10, -4 }, { 43334, 10, -4 }, { 55852, 10, -4 }, { 3302, 10, -4 }, { 7856, 10, -4 }, { -3904, 10, -4 }, { 21014, 10, -4 }, { 23189, 10, -4 }, { 16176, 10, -4 }, { 13336, 10, -4 }, { 28536, 10, -4 }, { 40426, 10, -4 }, { 49233, 10, -4 }, { 667, 10, -4 }, { 201, 10, -3 }, { 35497, 10, -4 }, { 47245, 10, -4 }, { 51991, 10, -4 }, { 27244, 10, -4 }, { 31058, 10, -4 }, { 43134, 10, -4 }, { -2106, 10, -3 }, { -4907, 10, -4 }, { -1599, 10, -3 }, { 4672, 10, -4 }, { -6917, 10, -4 }, { -44628, 10, -4 }, { 2466, 10, -3 }, { 13566, 10, -4 }, { -65386, 10, -4 }, { -67684, 10, -4 }, { 43686, 10, -4 }, { 43125, 10, -4 }, { 64833, 10, -4 }, { 56136, 10, -4 }, { 56028, 10, -4 } }, y { { -18418, 10, -4 }, { -40906, 10, -4 }, { 31761, 10, -4 }, { 15604, 10, -4 }, { -9652, 10, -4 }, { 5565, 10, -4 }, { 11592, 10, -4 }, { 18029, 10, -4 }, { 32809, 10, -4 }, { 13881, 10, -4 }, { 3574, 10, -3 }, { 17431, 10, -4 }, { 35082, 10, -4 }, { 1513, 10, -4 }, { 49817, 10, -4 }, { 31907, 10, -4 }, { -1044, 10, -4 }, { -1954, 10, -4 }, { -11096, 10, -4 }, { -1769, 10, -3 }, { 4395, 10, -4 }, { -3379, 10, -4 }, { -16419, 10, -4 }, { -26765, 10, -4 }, { -388, 10, -3 }, { -24219, 10, -4 }, { -34565, 10, -4 }, { 3431, 10, -4 }, { -33292, 10, -4 }, { 10931, 10, -4 }, { -35314, 10, -4 }, { -40895, 10, -4 }, { 12434, 10, -4 }, { 39135, 10, -4 }, { 35572, 10, -4 }, { 312, 10, -3 }, { 18922, 10, -4 }, { 46474, 10, -4 }, { 30348, 10, -4 }, { 11186, 10, -4 }, { 14794, 10, -4 }, { 29332, 10, -4 }, { 18707, 10, -4 }, { -4554, 10, -4 }, { 56538, 10, -4 }, { 52157, 10, -4 }, { 5222, 10, -3 }, { 38969, 10, -4 }, { 21676, 10, -4 }, { 32733, 10, -4 }, { 4379, 10, -4 }, { -724, 10, -4 }, { -12342, 10, -4 }, { -9347, 10, -4 }, { -2806, 10, -3 }, { -987, 10, -3 }, { -23092, 10, -4 }, { -41649, 10, -4 }, { 3248, 10, -4 }, { 16812, 10, -4 }, { -24397, 10, -4 }, { -3797, 10, -3 }, { -3689, 10, -3 }, { -38434, 10, -4 }, { -51818, 10, -4 } }, z { { 20264, 10, -4 }, { 991, 10, -4 }, { -114, 10, -4 }, { -20956, 10, -4 }, { -262, 10, -4 }, { -12062, 10, -4 }, { -3895, 10, -4 }, { -10132, 10, -4 }, { -615, 10, -3 }, { -14242, 10, -4 }, { 4494, 10, -4 }, { -3335, 10, -4 }, { 9951, 10, -4 }, { -21647, 10, -4 }, { 8718, 10, -4 }, { 2393, 10, -3 }, { -10893, 10, -4 }, { -35345, 10, -4 }, { 10498, 10, -4 }, { 56, 10, -4 }, { -1984, 10, -4 }, { 9296, 10, -4 }, { 10648, 10, -4 }, { -10222, 10, -4 }, { 19095, 10, -4 }, { 10962, 10, -4 }, { -9909, 10, -4 }, { 1733, 10, -3 }, { 682, 10, -4 }, { 5767, 10, -4 }, { 7448, 10, -4 }, { 1018, 10, -4 }, { -1141, 10, -4 }, { -14936, 10, -4 }, { -2299, 10, -4 }, { -16142, 10, -4 }, { -2357, 10, -3 }, { 6643, 10, -4 }, { 13467, 10, -4 }, { 5477, 10, -4 }, { -7067, 10, -4 }, { 8158, 10, -4 }, { -29796, 10, -4 }, { -20554, 10, -4 }, { 1111, 10, -3 }, { -1419, 10, -4 }, { 15591, 10, -4 }, { 27513, 10, -4 }, { 24942, 10, -4 }, { 31049, 10, -4 }, { -38045, 10, -4 }, { -43122, 10, -4 }, { -35652, 10, -4 }, { 18699, 10, -4 }, { -18435, 10, -4 }, { 28075, 10, -4 }, { 19506, 10, -4 }, { -17919, 10, -4 }, { 24767, 10, -4 }, { 3902, 10, -4 }, { 6391, 10, -4 }, { 18074, 10, -4 }, { 5805, 10, -4 }, { -9649, 10, -4 }, { 1766, 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 "041FEC1900000001" }, { 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 { 974625, 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 { 55856, 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 { "11552529 35 16824169227411463792", "11582403 64 17702674400576625461", "11763715 3 16266246051820226015", "12156800 1 13048520858144354944", "12293681 160 16747029110339541261", "12422481 6 17749935765113750192", "12633257 1 16444465891571517057", "12741549 16 17911506606629153563", "12788726 201 16897335644359965684", "13165053 68 18198334247411907823", "13383661 66 11102137693227866136", "13383668 362 17969808417631316315", "14363568 33 18410007698736525634", "14739800 52 18130521773073665097", "14856354 85 16011550828098560888", "14955137 171 18267587914282824934", "150020 26 18188783863046460576", "15064986 96 18334002913277936377", "15968369 153 17983562032584198370", "17980427 23 17771633351993838473", "17980427 26 18342736372786792012", "20764821 26 18048850152678671608", "20771845 35 17316802955499013979", "21033648 29 18053116286868177513", "21304253 13 18122910832762131595", "22182313 1 17313098636648251431", "23419403 2 17968929778511292575", "23559900 14 17677065568417852231", "3493558 16 17485086289236585969", "4112364 45 18201722843115968193", "469060 322 17767932404049761319", "5171179 24 18191570974678282141", "5265222 85 17682992099332231644", "5385378 56 18338529615771937585", "5895379 119 17054455955049251609", "6371380 46 18269005344117458492", "9981440 41 18194689387486537593" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6219, 10, -1 }, { 1032, 10, -2 }, { 652, 10, -2 }, { 228, 10, -2 }, { 714, 10, -2 }, { 31, 10, -2 }, { 111, 10, -2 }, { 216, 10, -2 }, { -616, 10, -2 }, { -1524, 10, -2 }, { -178, 10, -2 }, { 122, 10, -2 }, { 47, 10, -2 }, { 118, 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 { 1324057, 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 { 346, 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, 39, 62, 42, 16, 44, 36, 51, 20, 14, 52, 37, 35, 2, 21, 13, 34, 55, 41, 18, 30, 6, 22, 29, 48, 26, 57, 58, 61, 60, 28, 38, 54, 27, 40, 11, 59, 31, 46, 56, 15, 43, 64, 12, 50, 63, 32, 25, 19, 24, 5, 47, 9, 3, 33, 53, 4, 49, 45, 10, 7, 17, 8, 23 } } } } }, 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 { "34", "1 -0.57", "11 0.27", "12 0.27", "13 0.27", "14 0.33", "17 0.45", "19 0.54", "2 -0.36", "20 0.12", "21 0.49", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.81", "30 0.16", "31 0.28", "4 -0.9", "43 0.36", "5 -0.24", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.63", "60 0.15", "7 -0.62", "8 0.27" } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "1 7 acceptor", "3 13 15 16 hydrophobe", "6 20 23 24 26 27 29 rings", "6 3 8 9 10 11 12 rings", "6 5 6 17 19 21 22 rings", "6 7 21 22 25 28 30 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }