PC-Compounds ::= { { id { id cid 58169006 }, 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, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 13, 26, 34, 35, 11, 12, 14, 13, 16, 46, 14, 18, 26, 29, 61, 9, 10, 13, 37, 11, 38, 39, 12, 40, 41, 42, 43, 44, 45, 15, 17, 47, 19, 20, 21, 26, 21, 48, 24, 49, 25, 50, 51, 23, 24, 25, 27, 28, 52, 53, 54, 55, 56, 57, 58, 59, 60, 30, 31, 32, 62, 33, 63, 34, 64, 34, 65, 36, 66, 67, 68, 69, 70 }, order { double, double, single, single, single, 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, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 { { 34255, 10, -4 }, { -56803, 10, -4 }, { -86375, 10, -4 }, { 774, 10, -4 }, { 50087, 10, -4 }, { -12154, 10, -4 }, { -46642, 10, -4 }, { 26867, 10, -4 }, { 14151, 10, -4 }, { 23919, 10, -4 }, { 2848, 10, -4 }, { 12646, 10, -4 }, { 37358, 10, -4 }, { -11642, 10, -4 }, { -22719, 10, -4 }, { 62438, 10, -4 }, { -35119, 10, -4 }, { -24378, 10, -4 }, { 62655, 10, -4 }, { 74391, 10, -4 }, { -3605, 10, -3 }, { 8678, 10, -3 }, { 99798, 10, -4 }, { 74826, 10, -4 }, { 86562, 10, -4 }, { -47068, 10, -4 }, { 102375, 10, -4 }, { 101077, 10, -4 }, { -5675, 10, -3 }, { -69051, 10, -4 }, { -54404, 10, -4 }, { -79006, 10, -4 }, { -64359, 10, -4 }, { -7666, 10, -3 }, { -82106, 10, -4 }, { -92522, 10, -4 }, { 30349, 10, -4 }, { 16117, 10, -4 }, { 10743, 10, -4 }, { 21121, 10, -4 }, { 32914, 10, -4 }, { 5275, 10, -4 }, { -6177, 10, -4 }, { 10346, 10, -4 }, { 15933, 10, -4 }, { 50862, 10, -4 }, { -2144, 10, -3 }, { -24563, 10, -4 }, { 53826, 10, -4 }, { 74361, 10, -4 }, { -4552, 10, -3 }, { 107941, 10, -4 }, { 74775, 10, -4 }, { 95781, 10, -4 }, { 101713, 10, -4 }, { 112393, 10, -4 }, { 95156, 10, -4 }, { 111082, 10, -4 }, { 99481, 10, -4 }, { 93807, 10, -4 }, { -38303, 10, -4 }, { -71616, 10, -4 }, { -44882, 10, -4 }, { -88574, 10, -4 }, { -62224, 10, -4 }, { -72634, 10, -4 }, { -80951, 10, -4 }, { -102238, 10, -4 }, { -93889, 10, -4 }, { -89617, 10, -4 } }, y { { 10368, 10, -4 }, { -23205, 10, -4 }, { 33443, 10, -4 }, { -22284, 10, -4 }, { -5377, 10, -4 }, { -42067, 10, -4 }, { -5553, 10, -4 }, { -10578, 10, -4 }, { -332, 10, -3 }, { -19638, 10, -4 }, { -13146, 10, -4 }, { -29453, 10, -4 }, { -53, 10, -3 }, { -28558, 10, -4 }, { -20394, 10, -4 }, { 1209, 10, -4 }, { -26484, 10, -4 }, { -4763, 10, -3 }, { 14071, 10, -4 }, { -5159, 10, -4 }, { -40357, 10, -4 }, { 14201, 10, -4 }, { 21146, 10, -4 }, { 20567, 10, -4 }, { 1338, 10, -4 }, { -18384, 10, -4 }, { 24275, 10, -4 }, { 34025, 10, -4 }, { 4371, 10, -4 }, { 186, 10, -3 }, { 16652, 10, -4 }, { 11628, 10, -4 }, { 26421, 10, -4 }, { 2391, 10, -3 }, { 47058, 10, -4 }, { 55573, 10, -4 }, { -16688, 10, -4 }, { 2864, 10, -4 }, { 351, 10, -3 }, { -13548, 10, -4 }, { -25209, 10, -4 }, { -18997, 10, -4 }, { -7375, 10, -4 }, { -35007, 10, -4 }, { -36706, 10, -4 }, { -14749, 10, -4 }, { -9635, 10, -4 }, { -58477, 10, -4 }, { 19629, 10, -4 }, { -1518, 10, -3 }, { -45521, 10, -4 }, { 14519, 10, -4 }, { 30584, 10, -4 }, { -3766, 10, -4 }, { 15173, 10, -4 }, { 28494, 10, -4 }, { 31488, 10, -4 }, { 38344, 10, -4 }, { 31938, 10, -4 }, { 41627, 10, -4 }, { -2814, 10, -4 }, { -738, 10, -3 }, { 18715, 10, -4 }, { 963, 10, -3 }, { 35735, 10, -4 }, { 48431, 10, -4 }, { 50344, 10, -4 }, { 54576, 10, -4 }, { 52315, 10, -4 }, { 66117, 10, -4 } }, z { { 245, 10, -3 }, { 10586, 10, -4 }, { -1491, 10, -4 }, { -1962, 10, -4 }, { -4978, 10, -4 }, { -52, 10, -3 }, { -1068, 10, -4 }, { -5886, 10, -4 }, { -10212, 10, -4 }, { 6045, 10, -4 }, { -13254, 10, -4 }, { 2904, 10, -4 }, { -225, 10, -3 }, { -381, 10, -4 }, { 1245, 10, -4 }, { -2894, 10, -4 }, { 2827, 10, -4 }, { 1046, 10, -4 }, { 2498, 10, -4 }, { -6233, 10, -4 }, { 2737, 10, -4 }, { 1213, 10, -4 }, { 34, 10, -2 }, { 4552, 10, -4 }, { -4179, 10, -4 }, { 4569, 10, -4 }, { 18261, 10, -4 }, { -4952, 10, -4 }, { -1179, 10, -4 }, { 49, 10, -2 }, { -7362, 10, -4 }, { 4794, 10, -4 }, { -7469, 10, -4 }, { -1391, 10, -4 }, { -1653, 10, -4 }, { 5285, 10, -4 }, { -1432, 10, -3 }, { -19056, 10, -4 }, { -2313, 10, -4 }, { 14747, 10, -4 }, { 8933, 10, -4 }, { -22214, 10, -4 }, { -15567, 10, -4 }, { 12084, 10, -4 }, { -4644, 10, -4 }, { -8869, 10, -4 }, { 1811, 10, -4 }, { 892, 10, -4 }, { 5328, 10, -4 }, { -10442, 10, -4 }, { 3889, 10, -4 }, { 161, 10, -4 }, { 8764, 10, -4 }, { -6836, 10, -4 }, { 24324, 10, -4 }, { 19612, 10, -4 }, { 2224, 10, -3 }, { -3837, 10, -4 }, { -15589, 10, -4 }, { -1898, 10, -4 }, { -6188, 10, -4 }, { 9881, 10, -4 }, { -12185, 10, -4 }, { 9544, 10, -4 }, { -12629, 10, -4 }, { 3714, 10, -4 }, { -1204, 10, -3 }, { 333, 10, -4 }, { 1565, 10, -3 }, { 5253, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037796AE00000006" }, { 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 { 1252845, 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 { 55821, 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 { "10280341 67 18335137549676013301", "10533779 1 18334569098012235501", "10625338 131 18410005520929631280", "11061554 47 18130226073291805456", "11181472 205 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"20982279 24 13985202365048128448", "21057603 285 15647044959141811900", "21057603 308 17843674462660759953", "21362267 313 18409442610960419472", "21362857 166 10015576229910572274", "21772523 7 16414618493775268000", "21772524 286 18408040719622111596", "22899556 56 17750532817951891675", "23516275 100 18192429672276141917", "23522609 53 17387147549186368206", "23523787 8 16056585523012662543", "23523788 1 12829491385918330579", "23569914 2 16913933128525797664", "25025965 108 11026078044795682977", "25242607 90 8718530693837426725", "2835820 83 9222934981917353381", "353859 123 17897162429421262965", "3918712 181 18267584616111847553", "393628 179 18408881816141830685", "44280117 145 18196090160431324679", "44802255 64 17489590107913089623", "54039377 194 9439401341475724969", "58083652 198 15647612392729983470", "6201320 82 18340782458867419697", "6204607 403 17984990281505800625", "6289498 60 18335703875447511616", "636775 72 18410856594353014301", "999808 66 10953454141691092571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70333, 10, -2 }, { 3814, 10, -2 }, { 668, 10, -2 }, { 94, 10, -2 }, { 4273, 10, -2 }, { 178, 10, -2 }, { 8, 10, -2 }, { 6229, 10, -2 }, { 532, 10, -2 }, { -1694, 10, -2 }, { 85, 10, -2 }, { 87, 10, -2 }, { 2, 10, -1 }, { 2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1500492, 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 { 3887, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 73, 65, 4, 79, 55, 68, 77, 33, 36, 27, 52, 42, 34, 5, 38, 49, 53, 30, 26, 64, 3, 46, 62, 10, 86, 20, 17, 35, 50, 51, 47, 11, 21, 8, 45, 87, 60, 56, 13, 19, 48, 29, 78, 84, 74, 72, 61, 85, 23, 57, 54, 41, 44, 39, 63, 12, 40, 1, 14, 25, 43, 81, 75, 2, 58, 9, 83, 7, 28, 22, 15, 31, 71, 32, 16, 66, 18, 69, 80, 37, 82, 24, 59, 67, 70, 76 } } } } }, 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 { "44", "1 -0.57", "11 0.37", "12 0.37", "13 0.57", "14 0.41", "15 -0.15", "16 0.12", "17 0.09", "18 0.16", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.14", "23 0.14", "24 -0.15", "25 -0.15", "26 0.54", "29 0.12", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.08", "35 0.28", "4 -0.84", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "50 0.15", "51 0.15", "53 0.15", "54 0.15", "6 -0.62", "61 0.37", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.55", "8 0.06" } }, { 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 { 112, 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 acceptor", "1 5 donor", "1 7 donor", "3 23 27 28 hydrophobe", "3 4 6 14 cation", "6 16 19 20 22 24 25 rings", "6 29 30 31 32 33 34 rings", "6 4 8 9 10 11 12 rings", "6 6 14 15 17 18 21 rings" } } }, count { heavy-atom 36, 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 6 } } }