PC-Compounds ::= { { id { id cid 62817497 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 12, 13, 11, 30, 11, 6, 7, 10, 12, 14, 8, 9, 11, 12, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 14, 15, 16, 17, 31, 18, 32, 18, 33, 34 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -93, 10, -2 }, { 28845, 10, -4 }, { 37825, 10, -4 }, { 17947, 10, -4 }, { -13706, 10, -4 }, { 32118, 10, -4 }, { 10316, 10, -4 }, { 37677, 10, -4 }, { 39821, 10, -4 }, { 1636, 10, -3 }, { 33168, 10, -4 }, { -4291, 10, -4 }, { -25609, 10, -4 }, { -25992, 10, -4 }, { -37227, 10, -4 }, { -38457, 10, -4 }, { -49433, 10, -4 }, { -50063, 10, -4 }, { 13585, 10, -4 }, { 11038, 10, -4 }, { 32591, 10, -4 }, { 48129, 10, -4 }, { 37994, 10, -4 }, { 49614, 10, -4 }, { 34609, 10, -4 }, { 41797, 10, -4 }, { 21771, 10, -4 }, { 585, 10, -3 }, { 1884, 10, -3 }, { 29818, 10, -4 }, { -36811, 10, -4 }, { -39064, 10, -4 }, { -58547, 10, -4 }, { -59646, 10, -4 } }, y { { 13267, 10, -4 }, { 2027, 10, -3 }, { 13923, 10, -4 }, { -6337, 10, -4 }, { -1112, 10, -3 }, { -3375, 10, -4 }, { -4516, 10, -4 }, { -13295, 10, -4 }, { -4455, 10, -4 }, { -19953, 10, -4 }, { 10912, 10, -4 }, { -2113, 10, -4 }, { 7688, 10, -4 }, { -5648, 10, -4 }, { 14612, 10, -4 }, { -12263, 10, -4 }, { 7834, 10, -4 }, { -543, 10, -3 }, { 3944, 10, -4 }, { -13293, 10, -4 }, { -13023, 10, -4 }, { -10714, 10, -4 }, { -23649, 10, -4 }, { 416, 10, -4 }, { 58, 10, -3 }, { -14799, 10, -4 }, { -2177, 10, -3 }, { -21579, 10, -4 }, { -27844, 10, -4 }, { 29368, 10, -4 }, { 24968, 10, -4 }, { -22624, 10, -4 }, { 1301, 10, -3 }, { -1054, 10, -3 } }, z { { -694, 10, -4 }, { -602, 10, -3 }, { 13768, 10, -4 }, { -4713, 10, -4 }, { 6452, 10, -4 }, { -2417, 10, -4 }, { 7616, 10, -4 }, { 7855, 10, -4 }, { -15591, 10, -4 }, { -9773, 10, -4 }, { 2839, 10, -4 }, { 4865, 10, -4 }, { -1129, 10, -4 }, { 3054, 10, -4 }, { -4903, 10, -4 }, { 3468, 10, -4 }, { -4401, 10, -4 }, { -274, 10, -4 }, { 13769, 10, -4 }, { 14189, 10, -4 }, { 17546, 10, -4 }, { 10062, 10, -4 }, { 4325, 10, -4 }, { -1469, 10, -3 }, { -23826, 10, -4 }, { -18598, 10, -4 }, { -19102, 10, -4 }, { -12488, 10, -4 }, { -2602, 10, -4 }, { -2484, 10, -4 }, { -8136, 10, -4 }, { 6675, 10, -4 }, { -7279, 10, -4 }, { 52, 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 "03BE84D900000001" }, { 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 { 477398, 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 { 40727, 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 { "10498660 4 18187925045628568245", "10608611 8 18409728452214949217", "10646746 165 18260828172323351677", "11132069 177 18335135410354732689", "11405975 8 18337955593213089211", "11615757 297 17632581552080960979", "12173636 292 18188765051295399893", "12236239 1 16515404066544195690", "128620 24 18408321094769552555", "13224815 77 18273496775384365929", "13533116 47 17749102245422074739", "13760787 5 16343988004966822505", "15196674 1 18335138700283850633", "15219456 202 18413669119152981809", "15239154 128 18333169453626137609", "15375358 24 18410009944719675739", "15536298 74 18410856576941309413", "15961568 22 17895759616082536924", "17834072 33 17917705834155091101", "1813 80 14620796015795934689", "18186145 218 18412553084633004912", "200 152 17632577115290131667", "20279233 1 18342177743649610491", "20645477 56 18261679165039233485", "20645477 70 17775289343767051526", "21079973 296 18335421296447375363", "212847 35 17822293453180329556", "23227448 37 18268989954753264671", "23402539 116 18334287652266280519", "23557571 272 18335432252845520671", "23559900 14 18409166584857037122", "3060560 45 18201726133034510822", "312423 11 16773533078639637242", "3286 77 18336542716787587822", "351380 180 18335135380099934186", "4047638 21 18409167705732491346", "4214541 1 18335137553712127477", "474 4 16950573236898675452", "4990 188 18341896264214194439", "5104073 3 18408885122786191873", "5281201 14 18272940392378080420", "5374978 207 18408880732970827712", "542803 24 16515408456174812991", "58051976 378 18272369728806002191", "69090 78 18411134745046364239", "77779 3 18408886230914010147", "9709674 26 18410299081797099919" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35258, 10, -2 }, { 1039, 10, -2 }, { 18, 10, -1 }, { 105, 10, -2 }, { 461, 10, -2 }, { 22, 10, -2 }, { 1, 10, -1 }, { 57, 10, -2 }, { 86, 10, -2 }, { -63, 10, -2 }, { 1, 10, -1 }, { -106, 10, -2 }, { -7, 10, -2 }, { 77, 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 { 73485, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2043, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 49, 12, 58, 6, 48, 35, 24, 41, 36, 55, 57, 40, 13, 33, 7, 21, 30, 39, 38, 62, 15, 42, 37, 26, 51, 14, 54, 47, 17, 64, 8, 10, 4, 50, 43, 60, 25, 53, 27, 56, 11, 2, 61, 18, 5, 45, 59, 3, 46, 34, 16, 52, 63, 28, 20, 44, 9, 29, 19, 22, 23, 32, 31 } } } } }, 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 { "21", "1 -0.08", "10 0.27", "11 0.66", "12 0.2", "13 0.04", "14 0.23", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.65", "3 -0.57", "30 0.5", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.81", "5 -0.57", "6 0.33", "7 0.45" } }, { 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 { 4, 10, 0 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 11 anion", "3 6 8 9 hydrophobe", "5 1 5 12 13 14 rings", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 1 } } }