3560511 -OEChem-05241311563D 58 61 0 0 0 0 0 0 0999 V2000 -5.2249 0.1969 0.0151 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 -0.4419 1.5983 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7611 -0.5087 -1.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0295 0.4273 1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 -2.5889 -2.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 -2.9874 2.8939 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4601 3.3046 -0.1189 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0114 3.7664 1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 1.6909 -0.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -1.8214 -0.3309 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 -2.7981 0.7324 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4506 3.0094 0.5654 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5807 1.5962 -1.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0996 2.5979 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 2.9812 -2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 3.9971 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8894 3.9724 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 -0.6288 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3077 -0.4992 1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0517 -1.3936 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 -1.1520 2.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8842 -2.0464 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 -1.9256 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 -0.6499 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 -2.8181 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 -1.8948 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 0.2265 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 -2.6063 1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 -0.2921 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3732 -2.5253 -2.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 1.4347 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7843 1.7808 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 0.9236 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 -2.3273 -3.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 1.2008 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9614 0.9398 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8531 2.6644 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 2.2221 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2713 3.3460 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 2.9217 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4926 4.6571 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8268 4.4154 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8026 4.9743 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8934 3.6907 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 0.1013 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 -1.5027 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 -1.0414 3.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 -2.6542 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 -2.9031 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7588 -3.8008 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 -0.9226 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 -1.5327 -3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -3.2739 -3.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 2.0757 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 1.1735 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 -2.3925 -3.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -1.3200 -3.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 -3.0698 -4.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 5 30 1 0 0 0 0 5 34 1 0 0 0 0 6 28 2 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 26 2 0 0 0 0 11 28 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 27 31 1 0 0 0 0 29 33 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M CHG 2 7 -1 12 1 M END > 3560511 > 1 > 1 65 15 83 75 53 8 56 73 72 79 76 46 23 82 50 27 18 38 47 77 19 70 36 30 16 85 71 22 33 74 52 12 45 34 81 7 55 32 48 17 61 64 80 66 43 2 40 60 54 37 21 26 29 42 4 51 69 68 78 44 84 28 39 49 58 67 24 63 31 25 14 20 57 9 35 59 13 41 10 6 5 62 11 3 > 38 1 1.45 10 -0.52 11 -0.66 12 0.91 13 0.36 14 0.36 18 -0.01 19 -0.15 2 -0.24 20 -0.15 21 -0.15 22 -0.15 23 0.09 24 0.1 25 0.37 26 0.64 27 0.1 28 0.69 29 -0.15 3 -0.65 30 0.28 31 -0.15 32 0.13 33 -0.15 34 0.28 4 -0.65 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.56 51 0.15 54 0.15 55 0.15 6 -0.57 7 -0.52 8 -0.52 9 -0.85 > 9.2 > 12 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 5 2 10 24 26 27 rings 6 18 19 20 21 22 23 rings 6 24 27 29 31 32 33 rings 6 9 13 14 15 16 17 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0036543F00000001 > 86.7987 > 61.062 > 10556698 54 18195525879043173821 10670039 82 18113904810017271164 10842077 115 16302299858291017941 11135609 149 17483686602624625630 11331351 85 16745915292123760491 11720765 8 17838053711415076782 12422481 6 15792277212228873806 12633257 1 14057011532801629963 12655364 74 17542793457548421300 14251757 17 18198345044283787099 14347329 18 17750253455850195342 14739800 52 17969215655797995339 15320291 9 18123742054948322556 15961568 22 18336262439922526421 16067690 210 17531516693640274432 16992787 43 18261662702947189701 17980427 26 18262782030836975458 19309040 13 17273722899858411577 21033648 144 18270129040410276410 21033648 29 17676775369882860282 21859007 373 18338513145274074536 22121540 332 18408611357861541420 23516275 100 18335697312036714173 24941158 1 17773613628233121684 2838139 119 18411978057469274674 312425 83 18129380415083521639 376196 1 18411136926990237666 46194498 28 18130514028646178199 508180 173 17903650587838852938 508706 21 18041573437974514561 5223283 242 17050787928313119855 550186 7 18263371454883432692 5951187 136 17764583218938566077 6086070 43 17977663113144875123 > 652.26 13.59 5.18 2.67 1.8 4.29 -1.47 13.53 -0.42 1.75 -0.57 -0.09 -2.16 3.66 > 1372.297 > 368.5 > 2 5 10 $$$$