16038218 -OEChem-04252414543D 62 64 0 0 0 0 0 0 0999 V2000 -5.2283 3.5695 -0.0474 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7003 -0.6063 0.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8421 0.2429 -1.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 1.7738 1.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6697 -1.6408 -0.2398 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 0.2301 -0.3362 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7810 0.0898 -0.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 0.3667 -0.3283 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3734 -1.9333 0.2076 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 0.0464 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6576 0.4108 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 0.6467 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 -0.3053 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 0.2640 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1674 -0.0642 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1185 -0.8056 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 1.0171 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -0.4550 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7993 0.5476 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -1.4047 2.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4738 -1.7669 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 1.0512 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 -0.4209 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 0.3322 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 1.0606 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9815 0.8758 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4971 -0.4190 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8261 1.9511 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8571 -0.6385 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1861 1.7317 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7016 0.4369 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6994 -2.3454 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8471 -3.8390 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 -1.0250 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 0.5374 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 1.4823 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 0.0023 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5894 0.4876 -2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 1.7296 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5848 -0.1140 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 -1.3895 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 1.6014 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 -1.0632 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8572 0.4879 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3299 1.3192 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7937 0.9139 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9745 -2.3521 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2028 -0.7380 2.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5767 -1.5879 2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4893 -2.1582 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4617 -1.3210 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7858 -2.6202 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 1.6598 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -0.9885 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1284 -0.1818 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8423 -1.2593 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8566 2.5597 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7636 0.3460 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6943 -2.6628 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5147 -4.1482 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2470 -4.3465 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8957 -4.1222 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 25 2 0 0 0 0 5 32 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 55 1 0 0 0 0 9 29 1 0 0 0 0 9 32 1 0 0 0 0 9 59 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 18 23 2 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 16038218 > 1 > 1 43 17 72 27 69 28 52 16 50 68 35 70 22 41 4 21 12 44 13 3 74 31 55 38 46 25 64 54 10 29 73 58 76 33 78 65 18 62 45 2 6 47 8 61 59 42 49 9 19 77 34 32 26 67 75 5 39 23 20 51 40 60 24 53 7 56 30 36 11 57 15 66 63 48 37 14 71 > 39 1 -0.18 10 0.37 11 0.37 12 0.3 13 0.3 14 0.1 15 0.78 16 0.28 17 -0.15 18 -0.15 2 -0.43 22 -0.15 23 -0.15 24 0.12 25 0.54 26 0.09 27 -0.15 28 0.18 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 0.57 33 0.06 4 -0.57 42 0.15 43 0.15 5 -0.57 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.84 7 -0.66 8 -0.55 9 -0.55 > 10.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 1 9 donor 4 16 19 20 21 hydrophobe 6 14 17 18 22 23 24 rings 6 26 27 28 29 30 31 rings 6 6 7 10 11 12 13 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00F4B94A00000001 > 115.6762 > 50.746 > 10 15 17703787016666352168 10100884 174 18263081188489599027 10162869 55 17822010935011862758 10190206 1 12540961990239199167 10299344 5 17967533454731461600 10533779 47 16988853761276589190 11456790 92 16200153218099837971 12013929 94 18411139160098918322 12082328 90 18340486677512525093 12089408 11 18187368727025381252 12592606 108 18259704497689505780 13383668 254 12391223976175267342 13974486 7 18053659459726991343 14117953 113 14273456977130740674 14202775 3 18272376339452358694 14251764 46 17632294558388052132 15065858 18 18342453725800765656 15131766 46 17973732669189396380 15198563 99 14273726326856048654 15247644 1 18408323297957095443 15392192 104 18272090501247252478 15461852 350 18335424564859471725 15510794 2 18060139821559841775 15554971 5 17821734927212437852 15690457 1 18187363234025953634 15840311 113 18409169923112555188 16087824 20 11170182164909563423 17686467 74 18411416254531026129 18335252 98 17846503625134214150 19301679 30 18118681025443737518 19611394 137 18129946797047706291 19841028 212 18264488374389050386 20737093 207 18040704874986016139 21095086 128 18113616785774720202 21130935 74 17916314831529225534 21315763 28 18408325496773940725 21362267 20 18412543223653337859 21895431 317 18187361008932896562 232437 2 18408041806226796178 23569917 315 18271255941156055198 23576562 1 13696445459986427275 249057 25 18114198418287987644 249057 3 16056871443101110148 3178227 256 16845294959736542454 335352 9 13118289182778495049 335507 130 18059856190319625437 4017518 198 15646773392627805115 4339292 15 18272927259465400375 437795 160 18412539933601432682 44389302 135 18261667061959258842 4625314 4 8142076568668299920 58083652 198 15791738511777195404 59682541 35 17275103937838481058 6081469 158 13045940193175431482 6204607 403 12031779302051556570 6691757 9 17313397712221820889 67123 10 18410011040142025544 9663363 56 17346878941305551185 > 637.59 38.54 2.55 1.25 29.18 0.84 0.03 22.24 -5.77 -9.61 -0.32 2.63 0.05 -1.03 > 1339.799 > 359.5 > 2 5 10 $$$$