6376277 -OEChem-04262422193D 70 73 0 1 0 0 0 0 0999 V2000 4.9363 -2.3411 -1.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5690 -1.1197 3.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4574 0.7213 -0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 0.7647 -0.2295 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9103 1.5433 0.9323 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2423 1.1794 -0.0355 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2062 2.9065 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 2.6714 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 1.1891 -1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 1.6697 0.8705 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1195 0.8805 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 -0.7523 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 0.7528 -2.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5755 1.2681 -2.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 2.5316 2.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 0.3051 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 0.2655 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9789 -1.5349 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4819 -1.5492 -0.0199 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8437 -0.1880 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7532 -2.6727 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7931 -1.3238 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8574 -0.1202 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0433 -0.7354 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6121 -1.0872 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 -1.0755 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0580 -0.6122 1.8190 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3498 -0.6947 -0.6984 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9277 -1.1090 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 -1.7332 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 1.0507 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5582 0.6548 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 3.3118 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 3.6454 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 3.3263 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 2.9239 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 2.2796 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7637 0.7766 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 2.1801 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 -1.0482 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 -1.3039 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 -1.1236 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 -0.3415 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 1.1298 -3.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 0.8820 -3.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 2.3607 -2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 2.5539 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 3.5690 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 2.1450 2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8908 -0.2965 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 0.1376 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.1006 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 -2.0557 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0313 0.4118 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6387 -3.0007 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2213 -3.4659 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7052 -0.7464 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2880 -1.2123 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 0.1059 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 -2.5245 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5611 -2.1768 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 -0.6696 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0916 0.4821 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9577 -1.1506 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0243 -2.2016 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9400 -0.7037 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0973 -1.9834 -2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -2.0861 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5556 -2.0910 3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 0.9495 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 60 1 0 0 0 0 2 27 1 0 0 0 0 2 69 1 0 0 0 0 3 28 1 0 0 0 0 3 70 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 20 2 0 0 0 0 16 50 1 0 0 0 0 17 23 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 2 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 M END > 6376277 > 1 > 1 10 9 7 11 6 2 3 4 14 15 8 13 5 12 > 35 1 -0.68 10 0.14 11 -0.28 14 0.14 16 -0.29 17 -0.15 18 -0.19 19 0.51 2 -0.68 20 -0.29 21 -0.2 22 -0.2 23 -0.15 24 -0.14 25 0.14 26 -0.14 27 0.28 28 0.42 3 -0.68 30 -0.3 50 0.15 51 0.15 52 0.1 54 0.15 55 0.1 56 0.1 57 0.1 58 0.1 59 0.15 6 0.14 60 0.4 67 0.15 68 0.15 69 0.4 70 0.4 > 7.6 > 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 5 4 5 6 7 8 rings 6 24 25 26 27 28 29 rings 6 4 6 9 11 13 14 rings > 30 > 0 > 0 > 3 > 0 > 0 > 1 > 1 > 00614B5500000001 > 83.8398 > 50.913 > 10 15 14261348059599959422 10006869 2 12103294729308078074 10076449 9 18408608046526131858 11456790 92 17561091324130404611 117089 54 18054232021357986158 11961588 58 8574711282325515349 12107183 9 17703787045961328134 12403259 118 15984824878333203645 12633257 1 18059297681663204349 12760667 363 18409726244538390574 13150687 139 11025796466876465584 13540713 4 18197471010214198608 13673619 4 18335419050374768812 13782708 43 18115015326237664738 14347424 109 17918269883314653344 14767858 380 13551189983240333956 15238133 3 14045733864337906450 15510800 12 18187938235674055594 17492 54 13623530143356331996 19246450 95 17631738140931955225 20554085 129 13039189225781948852 20567600 254 11887953233218094159 23559900 14 17676490608971052085 23569943 247 18340198601087360067 2838139 119 10447919551875105962 3004659 81 16226047811949928455 3459 39 13686295742667609827 3633792 109 18059564777579966991 392239 28 18131349704764838622 4107672 100 16298660595557905375 4340502 62 14045748118585645772 439807 62 17967810493086557586 44880168 125 17968380156205952043 5104073 3 15984005716960304967 513202 73 18341612585930252161 5470011 282 17676211252373593534 57527293 21 17988926729645990669 58083652 198 18060123358417933385 6058803 2 17128440232133698957 86090 222 18261114071496926530 9555976 147 16487261001828596731 999808 66 18409165481240625518 > 599.78 20.47 2.7 2.26 2.93 0.75 -0.29 -18.72 8.73 4.26 0.58 -2.53 0.28 1.29 > 1252.554 > 340.2 > 2 5 10 $$$$