PC-Compound ::= { id { id cid 67927918 }, 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 }, element { s, o, 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, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 25, 26, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 13, 14, 24, 6, 8, 9, 7, 11, 12, 24, 27, 56, 7, 10, 30, 31, 32, 13, 15, 14, 16, 33, 34, 35, 20, 38, 39, 19, 36, 37, 18, 21, 17, 40, 23, 41, 22, 24, 22, 42, 43, 44, 48, 45, 46, 47, 25, 49, 50, 25, 51, 52, 27, 28, 29, 53, 54, 55, 58, 59, 60, 57, 61, 62 }, order { single, single, double, single, single, single, 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, double, double, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 30, 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 }, conformers { { x { { -20794, 10, -4 }, { 30771, 10, -4 }, { -19083, 10, -4 }, { -11018, 10, -4 }, { 41554, 10, -4 }, { -19081, 10, -4 }, { -8569, 10, -4 }, { -6666, 10, -4 }, { -31376, 10, -4 }, { -16526, 10, -4 }, { 111, 10, -3 }, { -21981, 10, -4 }, { -613, 10, -3 }, { -33289, 10, -4 }, { 5665, 10, -4 }, { -42081, 10, -4 }, { 17907, 10, -4 }, { 6214, 10, -4 }, { -25078, 10, -4 }, { 5454, 10, -4 }, { -45477, 10, -4 }, { 18181, 10, -4 }, { -54157, 10, -4 }, { 3036, 10, -3 }, { -55868, 10, -4 }, { 63243, 10, -4 }, { 54556, 10, -4 }, { 65419, 10, -4 }, { 7674, 10, -3 }, { -28893, 10, -4 }, { 1165, 10, -4 }, { -8017, 10, -4 }, { -6517, 10, -4 }, { -23376, 10, -4 }, { -17775, 10, -4 }, { -31183, 10, -4 }, { -20425, 10, -4 }, { 9252, 10, -4 }, { -161, 10, -4 }, { 6496, 10, -4 }, { -41614, 10, -4 }, { 6627, 10, -4 }, { -17615, 10, -4 }, { -25959, 10, -4 }, { -1599, 10, -4 }, { 7708, 10, -4 }, { 14806, 10, -4 }, { -34676, 10, -4 }, { -47005, 10, -4 }, { 27422, 10, -4 }, { -62205, 10, -4 }, { -65238, 10, -4 }, { 58027, 10, -4 }, { 59343, 10, -4 }, { 5318, 10, -3 }, { 40671, 10, -4 }, { 82743, 10, -4 }, { 55977, 10, -4 }, { 71866, 10, -4 }, { 70189, 10, -4 }, { 75314, 10, -4 }, { 82466, 10, -4 } }, y { { -27482, 10, -4 }, { 4374, 10, -4 }, { -2651, 10, -4 }, { 33523, 10, -4 }, { -3592, 10, -4 }, { 11127, 10, -4 }, { 19155, 10, -4 }, { -8061, 10, -4 }, { -971, 10, -3 }, { 10797, 10, -4 }, { 40962, 10, -4 }, { 3726, 10, -3 }, { -19456, 10, -4 }, { -21268, 10, -4 }, { -2576, 10, -4 }, { -5761, 10, -4 }, { -7982, 10, -4 }, { -24825, 10, -4 }, { 52099, 10, -4 }, { 3808, 10, -3 }, { -28274, 10, -4 }, { -19099, 10, -4 }, { -12788, 10, -4 }, { -2002, 10, -4 }, { -24037, 10, -4 }, { -7676, 10, -4 }, { 195, 10, -3 }, { -20662, 10, -4 }, { -1427, 10, -4 }, { 15612, 10, -4 }, { 18907, 10, -4 }, { 15964, 10, -4 }, { 7513, 10, -4 }, { 424, 10, -3 }, { 20866, 10, -4 }, { 32171, 10, -4 }, { 34359, 10, -4 }, { 38309, 10, -4 }, { 51736, 10, -4 }, { 3875, 10, -4 }, { 2985, 10, -4 }, { -33598, 10, -4 }, { 58312, 10, -4 }, { 55357, 10, -4 }, { 41652, 10, -4 }, { 27546, 10, -4 }, { 43492, 10, -4 }, { 54177, 10, -4 }, { -37132, 10, -4 }, { -23843, 10, -4 }, { -9408, 10, -4 }, { -29515, 10, -4 }, { -10144, 10, -4 }, { 4353, 10, -4 }, { 1134, 10, -3 }, { -8341, 10, -4 }, { -8317, 10, -4 }, { -25896, 10, -4 }, { -27496, 10, -4 }, { -18768, 10, -4 }, { 7747, 10, -4 }, { 1104, 10, -4 } }, z { { 15705, 10, -4 }, { -14077, 10, -4 }, { -2922, 10, -4 }, { -848, 10, -4 }, { 4843, 10, -4 }, { -801, 10, -3 }, { -244, 10, -4 }, { 1267, 10, -4 }, { -3199, 10, -4 }, { -2306, 10, -3 }, { 2593, 10, -4 }, { 8102, 10, -4 }, { 9538, 10, -4 }, { 4628, 10, -4 }, { -2887, 10, -4 }, { -11517, 10, -4 }, { 1144, 10, -4 }, { 13605, 10, -4 }, { 7092, 10, -4 }, { 16864, 10, -4 }, { 4261, 10, -4 }, { 9427, 10, -4 }, { -11881, 10, -4 }, { -3406, 10, -4 }, { -3957, 10, -4 }, { -6351, 10, -4 }, { 1823, 10, -4 }, { 1423, 10, -4 }, { -9954, 10, -4 }, { -6269, 10, -4 }, { -4908, 10, -4 }, { 10239, 10, -4 }, { -25901, 10, -4 }, { -28494, 10, -4 }, { -2721, 10, -3 }, { 505, 10, -3 }, { 18553, 10, -4 }, { -4282, 10, -4 }, { 1089, 10, -4 }, { -11514, 10, -4 }, { -17918, 10, -4 }, { 20033, 10, -4 }, { 12133, 10, -4 }, { -333, 10, -3 }, { 24413, 10, -4 }, { 18739, 10, -4 }, { 18769, 10, -4 }, { 11959, 10, -4 }, { 10394, 10, -4 }, { 1258, 10, -3 }, { -18345, 10, -4 }, { -4179, 10, -4 }, { -15688, 10, -4 }, { 11383, 10, -4 }, { -3657, 10, -4 }, { 13762, 10, -4 }, { -15988, 10, -4 }, { 3244, 10, -4 }, { -4211, 10, -4 }, { 11101, 10, -4 }, { -1576, 10, -3 }, { -967, 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 "040C7F6E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1125924, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40626, 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 { "10411042 1 18340487875982083839", "1100329 8 18411138009754759497", "12082328 90 18342461397187506390", "12107183 9 17685772425105291274", "12166972 35 17967533510455371124", "12293681 160 18188196646675802075", "12741549 16 17418374709531968539", "12788726 201 18336257964318632307", "12954195 1 18337393742982727066", "13402501 40 18120082046889460088", "13540713 4 17610335314523239635", "13540713 5 18044647595192527458", "13782708 43 17632577145883047598", "14068700 675 18334012826220619996", "14347332 77 18339357470934785166", "14713325 29 18128541470441650438", "14790565 3 17762895468880475973", "14866123 147 18340210687441263905", "14931854 50 18187629298734152223", "14955137 171 18267867366403720775", "15183329 4 17822010875183728418", "15876981 60 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18334296469934294459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57984, 10, -2 }, { 1323, 10, -2 }, { 548, 10, -2 }, { 144, 10, -2 }, { 2438, 10, -2 }, { 929, 10, -2 }, { -19, 10, -2 }, { -1042, 10, -2 }, { -476, 10, -2 }, { -587, 10, -2 }, { 296, 10, -2 }, { -51, 10, -2 }, { 14, 10, -2 }, { -24, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1201299, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3335, 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, 25, 6, 26, 15, 11, 27, 24, 10, 14, 7, 19, 22, 18, 3, 12, 23, 5, 17, 13, 16, 2, 21, 8, 20, 4, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "31", "1 -0.2", "11 0.27", "12 0.27", "13 0.1", "14 0.1", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.54", "25 -0.15", "27 0.3", "3 -0.57", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "56 0.37", "6 0.37", "7 0.27", "8 0.1", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 94, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "3 26 28 29 hydrophobe", "6 1 3 8 9 13 14 rings", "6 8 13 15 17 18 22 rings", "6 9 14 16 21 23 25 rings" } } }, count { heavy-atom 29, 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 } }