5328831 -OEChem-04182405073D 53 56 0 0 0 0 0 0 0999 V2000 3.5058 -3.6716 -2.3531 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1798 -0.7491 0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1422 1.9929 -0.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 2.0491 0.1903 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4082 3.4826 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0296 -0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 -0.0031 0.4269 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -2.0519 0.6638 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 3.4952 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 1.3483 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 4.1420 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 2.0640 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7512 1.3328 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6283 4.1432 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 1.3478 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 -0.0381 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 -0.6549 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 2.0005 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8085 -0.7405 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 1.3090 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 -0.0630 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 -3.0278 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 -2.8841 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 -4.1502 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -3.8536 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 -5.1196 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8521 -0.8699 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5816 2.1118 -1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -4.9713 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 3.9717 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8194 3.6877 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 1.2992 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 0.3187 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 5.2012 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 4.0990 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4681 1.9540 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 1.5688 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 4.1079 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 5.1930 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5120 3.6737 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 3.0751 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8506 -1.8142 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0176 -2.3632 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 -2.0232 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1317 -4.2787 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 -5.9896 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1118 0.1174 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2284 -1.4104 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7737 -1.4364 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7647 1.1238 -2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8417 2.6539 -2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5183 2.6759 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 -5.7347 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 13 2 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 29 2 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 5328831 > 0.8 > 1 101 34 98 14 94 75 65 84 48 7 99 100 11 55 58 88 86 33 83 53 26 78 70 25 85 67 38 41 12 96 74 50 35 23 105 89 46 15 71 60 10 73 21 45 104 31 24 18 22 102 17 87 49 93 90 63 54 61 5 95 39 4 62 2 68 43 47 77 66 82 27 32 57 59 20 29 40 36 9 28 44 79 52 42 56 37 64 13 8 80 69 30 51 97 81 91 3 19 72 103 92 76 16 6 > 35 1 -0.18 10 0.37 11 0.27 12 0.27 13 0.72 14 0.27 15 0.31 17 0.41 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.1 23 -0.15 24 -0.15 25 0.18 26 -0.15 27 0.28 28 0.28 29 -0.15 3 -0.36 4 -0.84 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 5 -0.81 53 0.15 6 -0.62 7 -0.62 8 -0.6 9 0.37 > 6.2 > 9 1 2 acceptor 1 3 acceptor 1 5 cation 1 8 donor 4 4 6 7 13 cation 6 15 16 18 19 20 21 rings 6 22 23 24 25 26 29 rings 6 4 5 9 10 11 12 rings 6 6 7 13 15 16 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00514FBF00000001 > 121.831 > 45.707 > 10050765 1 18338516336529480377 10074138 170 17691663998594564616 10411042 1 17689710866422166819 10675989 125 18342179938578937192 11297010 23 18264466443710875221 11445158 3 17389101449989249037 12202916 173 17463697842483717155 12553582 1 17761777265412161467 13540713 4 18186803535884975793 13540713 5 18058726902448989833 138480 1 18194118504369921266 14028597 1 17773898509166474857 14508225 48 17690831272954775893 14790565 3 18265612271932985497 14844126 61 17616809281577853952 15042514 8 17471575902402035931 15230672 131 18263928899522620044 15400415 2 18266175222335760928 15439362 3 18337101268616000453 15664445 248 18266455413322173282 15775530 1 17897193336237117211 15927050 60 18341334500010058719 15961568 22 18051121502999495986 15968369 26 18261670389930853014 16087824 20 17616250725577410275 16989713 51 16904131185288849348 1813 80 17697022648732572647 20028762 73 17909832368844137967 20101258 96 17618796759844269586 21033648 29 18195796591059070441 23559900 14 18192704549833938371 244849 19 17897187774792097425 25019877 29 18124602147954768629 255183 313 17691988354588445307 283562 15 18124312963970781275 3298306 158 18411142445996352014 38695281 34 18337383958867645056 4017518 198 18130783491590879086 4409770 3 17760924443361925722 5080951 261 17469568143374524784 5265222 85 18192441981219427644 532947 4 18411706461075470510 5385378 56 18412273843651491113 6669772 16 18270407199529615134 6673363 416 17908155274922033934 6898599 12 17757837002317476564 7164475 11 17040638288737555214 9981440 41 18262798600482323489 > 562.03 10.96 8.1 1.2 12.46 4.52 -0.56 -8.1 -1.75 -15.69 0.4 -0.02 1.12 2.96 > 1202.88 > 313.2 > 2 5 10 $$$$