42601134 -OEChem-04192403033D 54 57 0 0 0 0 0 0 0999 V2000 2.4310 -3.2159 0.8084 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 2.2631 1.3216 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 0.8442 0.2788 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 1.2760 -1.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2382 -1.3609 0.6354 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2085 0.4125 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 0.8572 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1601 -0.9417 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5139 2.0340 -2.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 -0.2746 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1286 -1.8239 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 3.1455 -1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8916 2.1269 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1726 -0.0679 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -2.0570 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 -2.4504 -1.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0437 2.3135 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 4.2725 -2.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 1.1708 1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 -2.9168 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 -3.3101 -2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 -3.5433 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 -1.5671 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 -0.8627 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -0.9845 2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 0.4244 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 0.3027 2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 1.0072 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0382 2.9261 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 0.4422 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 0.1030 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 2.4454 -3.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 1.6666 -2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6251 2.2525 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5941 2.7360 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 3.5653 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 2.9457 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6682 -0.9123 2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0749 -1.5695 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1142 -2.2793 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5014 3.2912 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 4.7280 -2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9455 5.0518 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 3.9057 -2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6253 1.3478 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 -3.7976 -3.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 -4.2160 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 -1.2990 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 -1.5180 3.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2952 0.9153 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 0.7517 3.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4212 3.9129 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 3.0921 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 2.4000 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 34 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 37 1 0 0 0 0 14 19 2 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 16 21 2 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 42601134 > 1 > 1 98 87 63 47 25 94 97 10 42 76 36 61 60 106 78 26 48 95 40 99 91 35 109 15 69 34 105 32 84 57 3 67 41 100 11 77 70 89 64 73 71 59 8 66 102 17 90 27 43 50 83 28 72 4 13 29 58 24 104 108 5 22 81 74 51 55 79 38 107 21 96 37 44 68 20 65 56 12 33 103 52 101 85 80 2 92 53 30 54 46 6 19 18 93 9 86 82 45 75 7 88 31 14 49 23 39 16 62 > 39 1 -0.2 10 0.14 11 0.05 13 -0.18 14 -0.11 15 -0.15 16 -0.15 17 -0.15 19 -0.15 2 -0.36 20 0.1 21 -0.15 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 0.33 34 0.4 37 0.15 38 0.15 39 0.15 4 -0.85 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.07 7 0.37 8 0.17 > 8 > 9 1 18 hydrophobe 1 2 acceptor 1 4 cation 1 4 donor 3 3 5 10 cation 5 3 5 6 8 10 rings 6 11 15 16 20 21 22 rings 6 23 24 25 26 27 28 rings 6 3 10 13 14 17 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 028A0AAE00000001 > 77.8037 > 45.787 > 10165383 225 18201726107122418158 10674148 151 18191325926147774276 10985338 15 16629150765896349943 12422481 6 18261393278730306525 12633257 1 18198601368174872264 12717326 69 17244172593417972459 12788726 201 17476652343487936295 13583140 156 17754438072177861251 13965767 371 18269536287726475362 14251764 75 18201440306686204224 14765038 42 18117841234298761964 14840074 17 18187642569829389356 14950920 106 17676755483883398658 150020 26 17835222464514867802 151778 21 18272927185680842434 15342168 16 18059851723627931755 15968369 153 17330006101478336032 161222 619 17903052465902593636 17980427 23 18409727353436271965 1979834 28 18340495452336075089 20567600 234 18271804572019794451 20739085 24 18334584499147130316 21033648 29 18131912676234943778 21365058 113 17340991991871517278 21796203 349 17822295725598733992 23559900 14 17983591706086154127 3388396 114 16613911830518497036 345986 75 14129636402183515039 3493558 16 17267789767711356657 469060 322 18044909459090159642 5252454 2 18271793658107105098 56638632 10 18270108136631074781 57527306 92 17677638435403366350 6034566 193 18342165709193244077 6438754 60 8502658099324131541 7064713 232 18341603876063350768 7808743 9 18128249181022255402 9982175 49 17391632560122188268 > 579.84 10.52 5.01 2.35 6.51 0.85 0.41 7.18 -8.84 -3.57 3.23 -0.79 0.37 -1.22 > 1240.439 > 323.1 > 2 5 10 $$$$