60187944 -OEChem-04252408093D 56 60 0 1 0 0 0 0 0999 V2000 -4.0022 -1.4521 1.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 4.5406 -1.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 4.4115 0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 -4.5242 0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6338 -0.4268 0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 2.9604 0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6341 0.3045 -0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 0.7601 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 -0.0914 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 0.5093 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4353 0.1792 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 2.2203 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 1.0517 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2188 -2.1297 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 2.5430 -0.1337 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6113 -1.3048 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3577 -1.5650 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6057 -2.6722 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -1.1472 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 -1.0378 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 3.1311 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 4.0342 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 -2.4360 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 0.8288 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 -2.1519 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 -3.5575 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 4.7511 1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -3.4157 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 -4.3135 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 0.4626 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 -0.9500 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 0.0398 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 1.3535 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 2.2786 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9672 2.6830 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -2.7712 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9998 2.9166 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4026 -1.8058 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7271 -0.5779 -1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 -2.4267 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8177 -3.6582 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 2.7941 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 2.8648 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -2.5781 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4517 0.8003 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9553 1.8490 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5358 0.2140 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 -1.9879 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 -4.5479 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 5.1681 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 4.0740 2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 5.5828 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 4.8964 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2241 -5.2996 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0262 -3.7584 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 -3.8472 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 21 1 0 0 0 0 2 53 1 0 0 0 0 3 22 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 23 26 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 28 2 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 60187944 > 0.8 > 1 7 4 8 10 5 11 12 6 9 13 2 3 > 37 1 -0.57 10 0.22 11 -0.16 12 0.3 13 -0.33 14 -0.1 15 0.48 16 0.63 17 -0.2 18 -0.2 2 -0.68 20 -0.15 21 0.28 22 0.57 23 -0.15 24 0.26 25 -0.15 26 -0.15 27 0.06 28 0.08 29 0.28 3 -0.57 36 0.1 38 0.1 39 0.1 4 -0.36 40 0.1 41 0.1 44 0.15 48 0.15 49 0.15 5 -0.51 53 0.4 6 -0.66 7 0.05 8 0.16 9 0.22 > 6.8 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 4 5 8 9 10 rings 5 7 11 13 19 20 rings 6 19 20 23 25 26 28 rings 6 6 8 11 12 13 15 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396652800000001 > 83.2087 > 50.932 > 10165383 225 17685497950102827509 10411042 1 18337950086833861719 10940486 97 17758972419987066638 1100329 8 17979352285501609032 11014199 57 18267304227218524254 11115154 58 17481095139838817781 11578080 2 17198504128343595802 12107183 9 18197225759270373491 12553582 1 18337967700784581059 12788726 201 18050867523880550899 13004483 165 18268984302924787195 13140716 1 17907290306149149658 13692114 37 17117751991284984094 138480 1 18410290328453206175 13911987 19 18117574035460501668 13955234 65 18124594438894997947 14790565 3 17831585644641915284 14844126 61 17614000685950977506 14866123 147 17547286710181895091 14955137 171 18266734860989638266 15131766 46 15871172639226609126 15927050 60 17404015320044623548 16728300 4 17609168556360064720 19591789 44 17904210569800729446 20028762 73 17911799381739302662 20645477 70 18116707611829191799 20775438 99 17615636897039507133 21120745 212 18197226853869621452 21133410 171 17250844180652234523 21796203 349 18048351969804225723 23559900 14 18339910611346056035 23845131 108 17402885021922334843 283562 15 18340499932277849084 3178227 256 18192158319634345091 3380486 145 18191035516552241417 4616759 239 17408777953777666698 463206 1 18408886265237812603 495365 180 17977655735002496617 5309563 4 18412824689796377574 6443956 14 18409727374610486453 70251023 43 18335420149717935971 > 558.39 8.23 7.45 1.13 11.31 2.7 -0.06 -9.91 0.81 -7.88 -1.34 0.52 0.93 -1.19 > 1214.927 > 307.7 > 2 5 10 $$$$