16196985 -OEChem-05062408473D 58 61 0 1 0 0 0 0 0999 V2000 -8.7077 2.4035 -0.2375 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6278 -0.7731 -0.4914 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 -2.9745 -0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 2.7160 -0.8036 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 -7.7420 0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 0.8526 -1.5385 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 0.8267 -1.0748 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 2.7766 -0.4023 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0154 0.2245 0.8861 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8648 -1.2227 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 -1.6225 0.3757 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9256 1.0952 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4099 0.7578 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 0.5716 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 -3.5713 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6570 1.5007 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4439 0.5054 1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 -5.0145 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1086 1.4971 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2441 -5.7139 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9380 1.9911 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7249 0.9958 1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 1.5551 -2.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9720 1.7386 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 1.7530 -1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -7.1440 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 1.2828 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 2.5012 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4027 0.7504 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3485 3.2463 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0460 1.5052 1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5300 2.7312 1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 0.2385 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2726 -1.3234 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4446 -1.9123 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9865 -1.5436 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 2.1688 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 -3.0161 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 -3.5473 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8820 1.6989 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2640 -0.0734 2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -5.5536 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 -5.0336 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 -5.1602 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -5.7181 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1152 2.5643 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5196 0.7899 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -0.1633 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8881 2.5251 -2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 0.9575 -3.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -7.1646 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 -7.7335 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -0.0410 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8012 -0.2014 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9556 4.1999 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9653 1.1297 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0527 3.2950 2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 -8.6513 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 19 2 0 0 0 0 5 26 1 0 0 0 0 5 58 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 6 48 1 0 0 0 0 7 25 1 0 0 0 0 7 27 1 0 0 0 0 7 53 1 0 0 0 0 8 25 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 37 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 17 22 2 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 26 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 16196985 > 1 > 1 79 8 33 92 87 48 85 45 63 22 57 82 96 70 91 81 49 103 16 55 90 73 58 5 65 62 38 104 25 69 95 35 71 74 46 31 86 77 59 99 56 53 101 41 3 30 7 50 28 76 100 9 88 34 54 89 67 43 83 21 24 51 40 13 10 80 66 84 37 75 36 47 20 4 93 72 60 14 11 64 26 98 29 12 15 23 44 32 6 42 94 78 27 52 39 2 97 68 102 61 17 18 19 > 41 1 -0.11 11 0.56 12 -0.29 13 -0.14 14 0.09 15 0.28 16 -0.15 17 -0.15 19 0.62 2 -0.36 21 -0.15 22 -0.15 23 0.48 24 0.11 25 0.01 26 0.28 27 -0.15 28 0.23 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 -0.15 37 0.15 4 -0.57 40 0.15 41 0.15 46 0.15 47 0.15 48 0.37 5 -0.68 53 0.27 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 6 -0.73 7 0.03 8 -0.57 9 0.28 > 10.8 > 13 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 donor 1 7 donor 3 7 8 25 cation 5 7 8 25 27 28 rings 6 13 16 17 21 22 24 rings 6 2 9 10 11 12 14 rings 6 27 28 29 30 31 32 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 00F7257900000001 > 58.6249 > 66.12 > 10319688 77 16547478208196726494 11135926 11 18408598168264719413 12422481 6 17603302648355369245 13165053 371 18052539859428200529 15320294 125 17676196992354059812 15439362 3 18337107844700858759 16096371 109 18340213985532847595 16994733 274 16415208845266557329 17913733 40 18337689550586662129 19315958 150 18410575102829937616 20554085 129 18343576339878682081 20771845 65 17834681492040916675 21304303 282 18197773500212408551 21403212 168 18260543420724944257 21859007 373 18188201027010499965 23559900 14 18056225620337388628 24180151 214 13182753562262917092 24180151 40 17985553256257724265 249999 5 18337395912020293851 255183 313 18334570287264125653 3383291 50 18194966472500990243 397638 26 18260547831851763705 4017518 198 18410018732550272694 5085150 59 18335703905279855395 5171179 24 17831301597449286085 5385378 56 18337119956329655913 6058803 2 17465106337783723076 6371380 46 18341062843781670126 6636735 143 18055337283840847128 6669772 16 18412548678550889247 6673363 416 17331974824615854774 6679774 75 17749686155164332778 9961470 85 18412266151376139070 9981440 41 18335993055510979763 > 626.07 19.74 8.62 1.41 13.96 31.46 -0.09 -27.86 6.71 -11.16 -0.04 -1.08 -1.15 1.84 > 1324.513 > 356.6 > 2 5 10 $$$$