441699 -OEChem-03252318183D 53 56 0 1 0 0 0 0 0999 V2000 1.2023 1.3384 -0.6074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6161 0.4814 1.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5451 3.1751 0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9801 1.5981 -1.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 2.3471 2.7144 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 1.7716 -3.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 -1.5639 -0.1562 O 0 3 0 0 0 0 0 0 0 0 0 0 -4.0208 2.6501 1.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5897 -0.6256 -1.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 -2.9817 -1.8665 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 -4.7794 0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 3.0367 0.5583 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1608 2.7350 -0.9401 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5183 1.9254 1.3588 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7221 2.4324 -1.3734 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1313 1.6177 0.7900 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6290 2.0432 -2.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 0.1359 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.1958 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 0.9653 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 0.5737 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 -0.6778 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 -2.1383 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0857 1.4206 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2997 -1.0804 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 -2.1179 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 -3.0345 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 1.0151 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4056 -0.2335 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 -3.0052 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5477 -3.9219 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -3.9073 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 3.9945 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 3.5746 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 1.0192 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 3.3023 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 2.4862 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 1.1368 -3.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 2.8509 -3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 3.4905 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 0.8098 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 2.4234 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 1.0599 -2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 1.9295 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 -2.0563 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -1.4178 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 -3.0529 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1629 1.6741 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 -4.6194 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 2.9978 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4829 -1.5146 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7445 -3.6601 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -5.3253 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 19 2 0 0 0 0 7 22 1 0 0 0 0 8 24 1 0 0 0 0 8 50 1 0 0 0 0 9 29 1 0 0 0 0 9 51 1 0 0 0 0 10 30 1 0 0 0 0 10 52 1 0 0 0 0 11 32 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 31 2 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 M CHG 1 7 1 M END > 441699 > 0.8 > 1 103 114 106 116 117 95 82 5 50 93 18 8 31 97 19 71 11 77 30 75 26 89 105 78 37 47 10 70 51 110 59 72 46 85 29 61 63 22 84 76 88 108 38 80 102 100 60 69 83 92 94 17 28 12 79 6 48 34 43 115 96 91 27 62 64 113 112 101 16 13 66 32 81 33 40 36 65 45 57 4 54 87 9 68 42 24 44 2 99 41 107 111 67 55 58 109 3 35 90 86 98 20 14 7 15 104 25 53 21 23 74 49 39 73 56 52 > 46 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.09 19 0.85 2 -0.36 20 -0.18 21 0.03 22 0.92 23 0.09 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 0.08 31 -0.15 32 0.08 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.45 52 0.45 53 0.45 6 -0.68 7 -0.87 8 -0.53 9 -0.53 > 5.2 > 18 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 donor 1 9 donor 6 1 12 13 14 15 16 rings 6 21 22 24 25 28 29 rings 6 23 26 27 30 31 32 rings 6 7 18 19 20 21 22 rings > 32 > 5 > 0 > 0 > 0 > 0 > 1 > 154 > 0006BD6300000001 > 104.1097 > 91.457 > 10190108 129 17834404789153316787 10675989 125 18272094919714026584 10721379 63 18343306929127177211 11045515 52 17757274781906517019 11370993 70 18196378232772616164 11578080 2 17898275113759869677 11582403 64 16412917604456709624 12160290 23 17333962113844341634 12422481 6 17970038133387521016 12788726 201 17107911929078427355 13004483 165 17398954873137813883 133893 2 18337404742219477019 13540713 5 18131067092381053585 14415361 192 17461151060104894834 14955137 171 17551547382253571315 15439362 3 18408041792740630985 15664445 248 18056203466447890158 17980427 23 17914609450318298423 1813 80 18045772395318691019 20554085 129 17915158312246454001 20567600 347 18269270330017939115 20600515 1 17410780163649011329 22907989 373 17325505782704858847 23366157 5 18335978680012619475 23419403 2 17907270197149218896 23559900 14 18198889337348038195 23598288 3 17249487739473166250 25147074 1 18130231450574600425 25222932 49 17486189400738084775 27425 322 17555994125072624481 3298306 158 18270121347902283530 4017518 198 18269557295060152150 474 4 18187364363480870683 5081480 168 18190452754299163055 5171179 24 18045205060425050725 5265222 85 18123198054980798668 6371380 46 18340492287605067788 6669772 16 17559949008151654552 9981440 41 18265050430308097291 > 593.98 9.42 5.6 2.07 14.79 4.98 -0.88 -3.2 -1.48 -9.06 0.44 -1.56 -1.42 -0.27 > 1302.942 > 317.2 > 2 5 10 $$$$