2125 -OEChem-05052415423D 51 54 0 0 0 0 0 0 0999 V2000 7.0635 -2.6761 -0.0785 I 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 1.4478 2.6151 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8482 5.1343 -0.3739 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -2.3333 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8234 -0.2561 -0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 -0.0634 -0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 0.2689 -0.0781 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 0.3825 -0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6024 0.6299 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9109 0.0360 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9370 0.1396 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4004 0.2715 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4255 0.3712 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 -1.1742 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 -0.8806 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -1.8049 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 -1.0205 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 -1.3994 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 -3.2771 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 1.4221 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0254 -1.6131 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 -1.5501 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 2.0482 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6694 1.9294 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3715 -1.9793 -1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 -1.9162 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 3.1988 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 3.0800 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0588 -2.1308 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 3.7147 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6641 0.3598 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5477 1.7245 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1135 -1.0416 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3272 0.4792 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3715 0.6563 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1417 -0.9306 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 -0.2312 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1917 1.3449 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2178 1.4497 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9901 -0.0589 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0929 0.8860 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -3.7429 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 -3.6117 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -3.6592 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.4989 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 -1.3966 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 1.4457 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 -2.1415 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 -2.0307 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 3.6956 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 3.4705 -2.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 23 1 0 0 0 0 3 30 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 30 2 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 M END > 2125 > 0.8 > 2 27 7 6 21 20 15 19 23 25 16 26 5 11 3 10 17 14 24 4 18 9 22 13 12 8 1 > 35 1 -0.08 12 0.27 13 0.27 14 0.72 15 0.2 16 -0.18 17 -0.2 18 0.05 19 0.18 2 -0.18 20 -0.02 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.18 30 0.18 4 -0.57 41 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 6 -0.42 7 0.59 8 -0.71 > 6.2 > 8 1 1 hydrophobe 1 4 acceptor 1 6 donor 1 8 acceptor 5 7 8 15 16 17 rings 6 18 21 22 25 26 29 rings 6 20 23 24 27 28 30 rings 6 5 9 10 11 12 13 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000084D00000002 > 75.1774 > 40.597 > 10050765 1 18265898141173481815 102385 1 18049724310992972554 10675989 125 18268719492506250128 10721379 63 18337966674635245500 10763959 59 18336821988615030269 10816530 90 18334580179074838052 10930396 42 18195219197884383570 11331351 85 17916301650194978886 11421498 54 17604986997522488930 11578080 2 18116162253549982198 12166972 35 18271806778973549593 12616971 3 18131354103528260813 12664476 115 18041278752575512605 12741549 16 17345743076900717402 12788726 201 17898568679803150834 13140716 1 18409731802727615051 13540713 4 18115879675020241523 13540713 5 18199460150906751487 13590594 115 18337394816297367745 13617811 41 18268442248430698222 13878862 14 18336808867532522645 13965767 371 17753592822418725836 140371 6 18200608998491507786 14068700 675 18130505219573042424 14170010 4 18413384336972403448 14400156 266 17916038875691128036 14849402 71 18410581699018794553 14937079 2 18410294714178934460 14955137 171 18338525144479061786 15081414 286 18268998574842805023 15082195 135 18124017195511617485 15198563 99 18122350073785786132 15238133 3 17489318447368464801 15439362 3 18264207083858140428 15475509 8 17985287195543845190 15849732 13 17561076969252669383 15927050 60 18051136088433834086 18365409 1 17413321161118784377 20238998 120 18339922607179339660 20554085 129 17772462637323254872 20600515 1 18271253712257094214 20642791 13 17844536500506830202 20642791 178 18121492721125106616 20642791 239 18044123300434886902 21133665 82 17834967739534051748 21304253 13 18412262801311346746 21304303 172 18129104407694994296 2132832 1 18272376326044951049 22311459 1 18338235964557946791 23559900 14 18340762723676869275 23569943 247 17555744209537497063 24771293 8 18202272603092720730 24771750 20 18264502852079415286 249057 25 17775290448428033049 249057 3 18411982450973262639 3178227 256 18336838506853983787 335352 9 18410856538176237086 3411729 13 18337104700405393008 350125 39 18409169892008449757 469060 322 18123201099969485800 5104073 3 18336271240848606027 5219985 9 18340765928207755578 57359948 33 12607413165822952435 57724786 102 18410294744228134785 6371380 46 18040434374151548979 9896288 288 17180244921463187944 9962374 69 18412821400500444391 > 607.27 16.45 4.9 1.49 28.71 6.73 -0.45 -7.22 1.22 -10.31 0.58 -0.12 0.61 -0.22 > 1277.962 > 350.1 > 2 5 10 $$$$