157010035 -OEChem-03242319503D 77 80 0 1 0 0 0 0 0999 V2000 7.2322 1.4371 0.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 -0.5621 -0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1294 -1.4798 -0.6610 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3672 -1.5830 0.1790 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0391 0.7918 0.0028 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2749 -0.9080 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 0.1786 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 -0.3008 -0.4566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7096 0.1233 1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 -2.7848 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -2.8180 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 0.8858 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 -1.6389 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 -0.9682 -1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 0.2331 -0.5349 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4967 -1.1094 1.0843 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5261 1.3370 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 0.4942 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9472 0.8247 0.8265 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9589 1.8607 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 1.9700 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 0.1302 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 -0.8533 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5073 -2.2425 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5977 0.3683 1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2461 1.6471 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4997 1.6109 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3809 0.4325 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1464 2.9235 -1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 -1.7064 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8003 -1.8795 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 -1.0884 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 -0.6203 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 0.8192 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 -3.6534 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -2.8324 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 -3.7447 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5913 -2.7977 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 1.0806 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 1.8605 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4065 -2.6378 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 -1.7888 -2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2960 -1.7410 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 -0.2366 -2.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6013 1.0180 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 -0.8554 2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 0.5457 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 2.1602 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 0.0649 -1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 0.9170 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 1.3483 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0313 0.0119 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0236 2.7746 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2526 2.1689 2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 2.7790 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 1.6651 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9157 2.4087 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3508 0.0047 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 1.0228 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4565 -1.7331 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5654 -0.4857 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3758 -1.1707 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0513 -2.4738 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2297 -2.0033 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0262 -3.1650 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2852 -0.4651 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4767 0.4729 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4699 1.7613 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6086 2.5065 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1955 1.8047 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5464 1.5375 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3173 0.4158 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8710 -0.5240 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6343 0.4958 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5125 3.7781 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2927 2.9350 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1229 3.0688 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 68 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 30 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 31 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 15 45 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 M END > 157010035 > 0.8 > 1 59 45 49 56 58 38 52 14 60 29 36 8 32 47 35 64 67 11 9 13 34 76 16 21 23 41 10 15 68 25 6 33 30 73 75 2 3 78 63 18 27 46 31 71 26 40 22 4 53 61 37 54 72 57 20 39 28 65 51 12 74 7 55 19 17 77 66 24 44 70 50 62 5 48 42 69 43 > 9 1 -0.68 12 0.14 13 0.14 19 0.28 3 0.14 5 0.14 6 -0.28 68 0.4 7 -0.28 > 7.2 > 9 1 1 acceptor 1 1 donor 1 24 hydrophobe 3 27 28 29 hydrophobe 5 16 22 25 26 27 hydrophobe 5 2 3 4 10 11 rings 6 2 3 6 7 9 12 rings 6 5 6 7 8 13 14 rings 6 5 8 15 17 19 20 rings > 29 > 6 > 2 > 0 > 0 > 0 > 1 > -1 > 095BC87300000001 > 81.076 > 45.852 > 10319926 262 18260835950625539898 10554248 39 18131637785654367356 10674148 151 17458349633304981402 10835480 77 18201438120975248096 11089746 13 16702306745283044833 12236239 1 15864074294745725519 12403259 415 18270972335262862467 12422481 6 18187367678773981237 12516196 113 9439401332917432279 12616971 3 15285360639180782667 12633257 1 18042684073746870206 12778500 126 16732983098603148500 12838862 33 17561072632474994960 13402501 40 18273218611991243864 13878862 14 17560792243724278264 14294032 229 17168703008034457589 14767858 380 15697997436110974855 14856354 85 15647345164776627331 15142383 8 18186237325581897852 15183329 4 16988556880235915029 15238133 3 17967258623937256596 15350500 55 18342735252322884976 15461852 350 17774722068828945085 19304671 126 17833538004786713245 20105231 36 12035448316191419584 20511986 3 17989199374085375694 20567600 254 18410852140630216405 20715895 44 18411139134228699080 21033648 144 18341616976346430759 21033648 29 18334858333160639862 21150785 3 15841549682728456789 21279426 13 18343032068316024334 21859007 373 18334289834062369733 23522609 53 16298688142992773982 23559900 14 18340225019620556198 2748736 6 18334014986895501525 2838139 119 17703797994397240817 335352 9 17846786200703617028 3633792 109 17846222107466182849 4144715 1 17970638599647612338 4169191 19 18059583524126218624 4403749 210 17701248368961689114 484989 97 8862946091416070560 56616090 46 18409732880273698467 59755656 215 18341336600126921988 59755656 520 18409724058922569047 6004065 56 17060049393320252392 6009941 240 18334579061480956049 6086070 43 17131824421533545010 7226269 152 18272939344474567545 > 590.94 18.78 2.68 1.55 10.84 0.55 -0.13 -12.66 -2.04 2.49 0.04 0.13 -0.16 3.31 > 1224.165 > 337.6 > 2 5 10 $$$$