40195443 -OEChem-04192422063D 55 58 0 0 0 0 0 0 0999 V2000 4.4987 -1.2955 -0.8153 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5355 -2.8129 0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 -1.1586 -2.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1976 -2.3056 -0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8176 -1.4329 -0.5101 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0274 1.6212 -0.1357 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 -0.6078 0.1648 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 1.5319 1.8965 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 -1.0487 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 -1.8956 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4962 -1.0116 -1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 -1.4167 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 -0.5484 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 -1.6098 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 2.5330 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 2.2154 -1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 3.6406 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4652 3.6870 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5484 0.3559 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7121 -0.7503 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 0.2710 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 0.1906 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2606 -2.0220 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7172 1.4486 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4819 -1.0810 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 0.3659 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6456 -2.1874 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9805 2.6678 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3390 2.6556 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 -0.0277 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -2.9497 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 -1.8594 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1464 -0.3427 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 -2.0093 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -0.4046 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 -2.0844 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 -0.5969 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 0.4899 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1501 2.0454 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 2.9329 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5328 2.1032 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 1.7519 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 3.3582 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 4.5955 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 4.2370 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7877 4.1644 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 0.3464 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5963 1.0446 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6864 -2.9288 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 1.4380 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5602 -1.2097 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2841 -0.5120 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0744 -3.1770 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9066 3.5984 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 3.5801 1.6785 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 5 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 47 1 0 0 0 0 8 26 1 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 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 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 26 2 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 40195443 > 1 > 4 97 61 59 117 139 129 113 3 94 140 33 119 84 82 91 122 116 22 55 35 89 67 64 95 34 130 25 125 1 68 110 79 57 58 141 133 14 45 124 41 77 20 131 28 73 60 17 29 132 27 105 111 36 9 142 16 85 71 123 74 43 147 2 39 56 12 100 134 81 26 107 118 76 127 80 120 50 63 47 30 115 137 128 75 31 49 112 101 99 126 146 104 18 86 92 114 138 62 109 72 53 136 108 143 93 69 19 11 83 98 8 15 78 66 44 144 51 37 96 88 90 10 87 13 48 21 54 103 102 38 135 145 32 65 6 106 7 46 52 5 24 42 70 40 121 23 > 34 1 1.45 12 0.36 13 0.36 14 0.57 15 0.37 16 0.37 19 0.1 2 -0.57 20 0.12 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 -0.15 29 0.16 3 -0.65 4 -0.65 47 0.37 48 0.15 49 0.15 5 -0.85 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.84 7 -0.55 8 -0.62 9 0.06 > 8.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 5 6 15 16 17 18 rings 6 19 20 22 23 25 27 rings 6 5 9 10 11 12 13 rings 6 8 21 24 26 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0265557300000004 > 85.1671 > 50.765 > 10670039 82 18261965054614518862 10864689 126 17903354805930706828 10939801 23 18047185539114235160 11101153 10 18410574011612637261 11135609 149 16198485122286406796 11991303 11 17274820306852044735 12107183 9 17394441404002787915 12422481 6 16733533910973509038 12596602 18 17313098700371186353 12616971 3 14764347098435146046 12664476 115 18343023276823710300 12925494 130 18193269698642583181 13402501 40 18270961353385187529 13561361 72 18334289851738481268 13911987 19 16845300487333500943 14223995 32 17973996255120565516 14251764 38 18412548686961696136 14739800 52 18335126592744540306 14840074 17 14979963587947895609 15001296 14 18114746052472303273 15419008 145 18188755186072597584 15537594 2 13398636034894666471 15961568 22 18337673117314417149 16067690 210 17749383788833808720 17844677 252 18411706456553773290 20511986 3 17604698977273724111 20691028 202 18126567808790588841 21315763 129 18410292493501455362 21315764 268 18410291397936641964 22956985 138 16960989113182791635 23516275 100 18193553591470168972 23559900 14 18055917589393308606 23569914 2 17765101268967018216 2747138 104 18115041787420458115 34797466 226 17988651812651635990 3552219 110 18059870480546257595 373842 8 18336828709543230652 3918712 181 18260548965259016940 4112364 45 17488162959795780858 4144715 1 18336834100212269666 44249763 50 17773303746300652738 46194498 28 17988935448487260502 469060 322 17022904536607606837 497634 4 17846509119093393281 5104073 3 18260266304717825699 5223283 242 17054175578934724605 5283173 99 18411984628721388184 6086070 43 18197503922516373802 653340 110 18261107418291794069 > 563.12 17.18 4.03 1.37 2.27 3.44 -0.21 3.27 1.61 -2.15 0.11 1.71 0.28 2.19 > 1189.429 > 315.9 > 2 5 10 $$$$