PC-Compounds ::= { { id { id cid 60557007 }, 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 }, element { cl, s, o, o, 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 21, 20, 22, 14, 26, 29, 27, 30, 9, 10, 13, 11, 12, 14, 17, 22, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 15, 16, 17, 18, 39, 19, 40, 20, 21, 41, 21, 42, 43, 23, 24, 25, 26, 44, 28, 45, 27, 28, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -83116, 10, -4 }, { 31487, 10, -4 }, { -3246, 10, -4 }, { 38564, 10, -4 }, { 64892, 10, -4 }, { -36398, 10, -4 }, { -13402, 10, -4 }, { 16726, 10, -4 }, { -3489, 10, -3 }, { -26105, 10, -4 }, { -26489, 10, -4 }, { -12632, 10, -4 }, { -47423, 10, -4 }, { -2727, 10, -4 }, { -524, 10, -2 }, { -53485, 10, -4 }, { 10253, 10, -4 }, { -63439, 10, -4 }, { -64523, 10, -4 }, { 16704, 10, -4 }, { -695, 10, -2 }, { 2802, 10, -3 }, { 37507, 10, -4 }, { 33463, 10, -4 }, { 50718, 10, -4 }, { 42631, 10, -4 }, { 55842, 10, -4 }, { 59885, 10, -4 }, { 24895, 10, -4 }, { 78188, 10, -4 }, { -44656, 10, -4 }, { -30096, 10, -4 }, { -2481, 10, -3 }, { -29143, 10, -4 }, { -3151, 10, -3 }, { -25253, 10, -4 }, { -9138, 10, -4 }, { -5225, 10, -4 }, { -48004, 10, -4 }, { -49765, 10, -4 }, { -67232, 10, -4 }, { -69127, 10, -4 }, { 13585, 10, -4 }, { 23078, 10, -4 }, { 54566, 10, -4 }, { 69986, 10, -4 }, { 23425, 10, -4 }, { 2251, 10, -3 }, { 18129, 10, -4 }, { 84017, 10, -4 }, { 78525, 10, -4 }, { 82912, 10, -4 } }, y { { 3146, 10, -3 }, { -27337, 10, -4 }, { -40667, 10, -4 }, { 31376, 10, -4 }, { 27576, 10, -4 }, { -4076, 10, -4 }, { -21354, 10, -4 }, { -15106, 10, -4 }, { -12446, 10, -4 }, { -4933, 10, -4 }, { -24806, 10, -4 }, { -8892, 10, -4 }, { 4302, 10, -4 }, { -30186, 10, -4 }, { 708, 10, -3 }, { 992, 10, -3 }, { -26798, 10, -4 }, { 15474, 10, -4 }, { 18317, 10, -4 }, { -34723, 10, -4 }, { 21094, 10, -4 }, { -14344, 10, -4 }, { -3506, 10, -4 }, { 8867, 10, -4 }, { -541, 10, -3 }, { 19336, 10, -4 }, { 17432, 10, -4 }, { 5059, 10, -4 }, { 32492, 10, -4 }, { 24798, 10, -4 }, { -15837, 10, -4 }, { -6596, 10, -4 }, { 4714, 10, -4 }, { -12335, 10, -4 }, { -3105, 10, -3 }, { -30907, 10, -4 }, { -1131, 10, -4 }, { -9824, 10, -4 }, { 2748, 10, -4 }, { 8073, 10, -4 }, { 17526, 10, -4 }, { 22652, 10, -4 }, { -44189, 10, -4 }, { 9885, 10, -4 }, { -14854, 10, -4 }, { 2849, 10, -4 }, { 42707, 10, -4 }, { 25774, 10, -4 }, { 31181, 10, -4 }, { 33961, 10, -4 }, { 22423, 10, -4 }, { 17059, 10, -4 } }, z { { -5585, 10, -4 }, { -13927, 10, -4 }, { 12402, 10, -4 }, { 862, 10, -3 }, { 554, 10, -4 }, { 739, 10, -4 }, { 4079, 10, -4 }, { 3416, 10, -4 }, { 12676, 10, -4 }, { -9654, 10, -4 }, { 9554, 10, -4 }, { -361, 10, -3 }, { -754, 10, -4 }, { 5977, 10, -4 }, { -13485, 10, -4 }, { 10482, 10, -4 }, { -77, 10, -4 }, { -14979, 10, -4 }, { 8988, 10, -4 }, { -9338, 10, -4 }, { -3743, 10, -4 }, { -3266, 10, -4 }, { -2266, 10, -4 }, { 2747, 10, -4 }, { -6315, 10, -4 }, { 3712, 10, -4 }, { -338, 10, -4 }, { -5352, 10, -4 }, { 12538, 10, -4 }, { -3798, 10, -4 }, { 16343, 10, -4 }, { 2062, 10, -3 }, { -14711, 10, -4 }, { -17157, 10, -4 }, { 206, 10, -3 }, { 18569, 10, -4 }, { 3308, 10, -4 }, { -11607, 10, -4 }, { -22427, 10, -4 }, { 20522, 10, -4 }, { -24957, 10, -4 }, { 17829, 10, -4 }, { -13525, 10, -4 }, { 5722, 10, -4 }, { -10043, 10, -4 }, { -8626, 10, -4 }, { 16202, 10, -4 }, { 20855, 10, -4 }, { 4023, 10, -4 }, { -2397, 10, -4 }, { -14486, 10, -4 }, { 2348, 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 "039C06CF00000002" }, { 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 { 1106664, 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 { 45678, 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 { "11112241 14 18335141960775867107", "11476731 99 17464234056028675485", "12104220 4 17458631167799915572", "12769317 202 18342171163569744298", "12925494 130 18410574024291564337", "13402501 40 18409167735945182836", "13540713 4 18336847336858955243", "13878862 14 18265037068469498063", "13944108 23 18340486643174132304", "14223995 32 18269829977885679144", "14565420 104 18041561343383954963", "14931854 50 17988650687739521440", "14950920 106 13623536774764653975", "15183329 4 18131349696317601529", "15198563 99 17624127604660293583", "15351339 4 18271521979613869113", "15803439 3 16773519957810370494", "16087824 20 18411983542881477196", "17899979 129 18272094837919217415", "18335252 114 18271524178689397438", "20609170 84 16733817589412011821", "20691028 202 18334017215339735620", "20715895 44 18411981360552099338", "21033648 29 18040722471514097054", "21033650 10 14548754875936525323", "21049683 118 17530963545508864491", "21133410 38 17844266050442319105", "21585483 110 18411979140086136205", "22122407 14 18124606284673302401", "23522609 53 17416414148289794129", "23569914 2 16591363725146073941", "24771293 8 18259985977182970981", "270888 7 18409166618873903598", "2748736 6 18409442596313502909", "2838139 119 18409725123742188031", "34797466 226 18128537064607331247", "3504750 166 10881408634698288323", "376196 1 18411418444611094658", "393628 179 18130496535582414440", "393628 194 18335139851235503213", "394071 54 18338804412179919789", "4112364 45 17895182264913276787", "4144715 1 18189908693918832186", "4330586 98 12823008798679398372", "5104073 3 18040152924443709842", "5109719 28 18409174281976235963", "5312510 48 18341048528254816777", "58902169 19 17702654450474700183", "5911458 16 17560252302153443809", "6327066 14 18410855486183049310", "636775 8 8213605319753340552" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59055, 10, -2 }, { 2128, 10, -2 }, { 495, 10, -2 }, { 124, 10, -2 }, { 1588, 10, -2 }, { 116, 10, -2 }, { -6, 10, -2 }, { -2763, 10, -2 }, { -432, 10, -2 }, { -337, 10, -2 }, { 86, 10, -2 }, { 107, 10, -2 }, { 19, 10, -2 }, { 241, 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 { 1256038, 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 { 3333, 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 { 2, 23, 16, 25, 17, 27, 7, 13, 12, 11, 19, 5, 26, 21, 18, 24, 20, 8, 1, 3, 9, 10, 14, 6, 22, 15, 4 } } } } }, 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 { "38", "1 -0.18", "10 0.37", "11 0.3", "12 0.3", "13 0.1", "14 0.72", "15 -0.15", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.11", "21 0.18", "22 0.33", "23 0.05", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 -0.15", "29 0.28", "3 -0.57", "30 0.28", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "6 -0.84", "7 -0.66", "8 -0.57", "9 0.37" } }, { 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 { 72, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 acceptor", "5 2 8 17 20 22 rings", "6 13 15 16 18 19 21 rings", "6 23 24 25 26 27 28 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 30, 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 } } }