59748399 -OEChem-03182423343D 35 37 0 1 0 0 0 0 0999 V2000 -2.3297 0.4417 0.5763 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6041 -2.1549 -0.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7891 1.5953 1.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 0.5811 -1.3468 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 0.3621 -0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3836 2.0846 -0.4312 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -1.3947 0.3905 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 -1.3907 0.7647 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -0.3995 0.0718 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7696 -0.9865 -1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2675 -1.0085 -1.0435 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4856 0.2846 -0.2688 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7389 0.3405 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2903 -0.1113 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 0.9604 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 1.6908 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6006 0.9616 -0.0970 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1529 0.0503 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 -1.9066 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 -1.1733 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -1.9690 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 -0.3249 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 -1.0391 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 1.1411 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7257 -0.4329 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6372 0.2250 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 2.3186 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 1.9832 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3875 -2.9392 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 -2.0727 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 0.2266 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 0.3081 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6008 1.6050 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 -3.0063 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8609 1.2142 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 29 1 0 0 0 0 3 13 1 0 0 0 0 3 33 1 0 0 0 0 4 17 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 16 2 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 30 1 0 0 0 0 8 18 1 0 0 0 0 8 19 2 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 34 1 0 0 0 0 M END > 59748399 > 0.6 > 1 64 50 26 61 7 4 49 62 29 69 10 33 16 46 41 32 35 59 48 22 45 2 52 63 40 56 68 37 65 15 27 47 19 43 30 39 24 57 8 13 54 67 23 3 14 44 25 34 5 18 9 28 6 58 38 66 20 60 42 21 17 55 51 12 11 31 53 36 > 24 1 -0.56 11 0.28 12 0.28 13 0.28 14 -0.07 15 0.05 16 0.04 17 0.46 18 0.25 19 0.44 2 -0.68 27 0.15 29 0.4 3 -0.68 30 0.4 33 0.4 34 0.06 35 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.53 8 -0.7 9 0.54 > 3.6 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 donor 3 5 6 16 cation 3 7 8 19 cation 5 1 9 10 11 12 rings 5 5 6 14 15 16 rings 7 7 8 14 15 17 18 19 rings > 19 > 2 > 2 > 0 > 0 > 0 > 1 > 2 > 038FB02F00000001 > 39.1393 > 66.017 > 10062212 137 18271518780057833407 10616163 171 18268711786843927687 11089746 13 17703778206881599081 11471102 20 18259697913298925780 11578080 2 17913171430485171729 12107183 9 17979919311410617395 12236239 1 18272369775892042480 12251169 10 18411982451526468301 12500047 106 16630520748018566943 12553582 1 18408037412100699596 12670546 56 18202273728147441457 13167823 11 18341611555201125303 13675066 3 18187081732989366793 13760787 19 18411984680197893559 13760787 5 18040714779464585588 14004511 7 18272087206141847837 14178342 30 18195228134830091530 14251717 144 18334002917773421386 14576447 43 18266450095561979454 15375462 189 18334852805569274426 15442244 35 18410853222671922081 16945 1 18261108621335758444 1813 80 17531251612726909324 18186145 218 18336542819423957772 19026448 4 16487257698655237700 19050596 39 18411975858371977938 19078846 21 18343300366206262424 19422 9 18410852200543643207 200 152 18269542996591784383 20281475 54 18334571360625731742 20645477 70 18114453492179415094 21267235 1 18335988571348617058 21421861 104 17896876543738588914 2255824 54 18191022511660210012 23557571 272 15626225758262180493 23559900 14 16630533929563491308 23598291 2 18411973655264940079 474 4 18119526785017357564 5104073 3 18410851096483652947 5281201 14 16588021299273963750 573450 72 18131343116348010843 58051976 100 18340487863276510821 633830 44 18339929332712821884 7495541 125 15140690188910785436 84936 182 17911516811450946888 9981440 41 17330262282992487473 > 347.61 9.57 1.91 1.05 3.42 0.2 -0.09 0.16 1.79 -0.14 0.02 0.15 -0.01 -1.53 > 741.298 > 191 > 2 5 10 $$$$