72675554 -OEChem-05052411053D 69 73 0 1 0 0 0 0 0999 V2000 -7.7698 -2.0404 -1.7835 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5222 1.9346 2.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 4.3391 -0.5024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 -5.1096 -0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 2.6949 0.0509 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6217 0.1944 1.1368 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 -0.2382 -0.3215 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 0.5598 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 -0.1126 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 2.0686 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -0.0767 1.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 0.4396 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7279 0.6237 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 2.1105 -0.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7396 0.4235 2.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 0.8938 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 -1.4938 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 -1.5359 -0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 2.6464 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 0.6067 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 3.8200 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -2.7199 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0688 0.1411 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 -2.7308 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 4.4060 -1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9999 -0.1007 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 -3.9226 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 -3.9262 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 5.5848 -2.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3878 0.4570 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5477 -1.3136 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3237 -0.1979 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4836 -1.9686 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8716 -1.4108 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 -5.0465 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 2.6471 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 2.1691 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 0.1129 2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3697 -1.1659 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 -0.6059 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 1.0110 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 2.3975 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1132 -0.1326 3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 1.4832 2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 1.9818 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 0.6668 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6291 3.7162 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8363 2.4897 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1182 1.6960 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2344 0.3603 2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 -2.7504 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4295 -0.5714 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 1.1271 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7216 0.1394 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0158 -2.6797 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 4.7252 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.6491 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 -4.8598 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 2.2856 2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 5.2950 -2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 6.0085 -3.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 6.3785 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 1.4095 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 -1.7605 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6287 0.2378 -2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9099 -2.9132 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4067 -4.5206 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8833 -4.6260 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6078 -6.0760 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 19 1 0 0 0 0 2 59 1 0 0 0 0 3 21 2 0 0 0 0 4 28 1 0 0 0 0 4 35 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 22 27 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 28 2 0 0 0 0 24 55 1 0 0 0 0 25 29 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 72675554 > 1 > 1 40 32 37 45 16 50 30 64 48 63 8 2 34 67 29 47 6 39 23 61 13 31 15 60 36 58 43 19 14 66 38 24 62 27 7 59 65 4 51 18 5 17 55 22 54 10 9 49 21 53 42 25 33 20 46 28 56 41 57 12 35 44 52 26 3 11 > 39 1 -0.19 10 0.3 13 -0.33 14 0.48 15 0.27 16 0.27 18 -0.15 19 0.28 2 -0.68 20 0.41 21 0.57 22 -0.15 23 0.26 24 -0.15 25 0.06 26 -0.14 27 -0.15 28 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.19 35 0.28 4 -0.36 5 -0.66 51 0.15 55 0.15 58 0.15 59 0.4 6 -0.81 63 0.15 64 0.15 65 0.15 66 0.15 7 0.05 8 0.18 9 -0.18 > 7.6 > 12 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 5 7 9 13 17 18 rings 6 17 18 22 24 27 28 rings 6 26 30 31 32 33 34 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454F0E200000001 > 94.3518 > 61.072 > 10556698 54 17244943158043376797 10622 236 18129658587510281027 11093857 51 18193288605267831980 11135609 149 18266157479529377671 11497681 19 17986681368510749190 11607047 403 17916283066199154786 11763715 3 17974879196958069094 12202916 173 18186793712877779488 12342043 65 17317368095943811131 13140716 1 18271246144703761632 1361 2 18338236076041733249 13636023 20 18262791852809068083 13690498 29 17473575467809547662 13911987 19 18045530675276547636 15082195 135 18261401103938998693 15320294 125 17274813607367525559 15444296 8 17978794506419878703 15705408 1 18336842917267958605 15968369 26 18189341349554113434 16989378 47 17987257584647087326 17909252 39 18411697655991853544 18365409 1 17697875118399746294 18393751 57 18198323239389506152 19315092 285 17775284945577934282 19319366 153 17986385805412832279 20775438 99 18339632451552108211 21033650 10 16661494974442215925 21133410 171 17391599260939990659 22121540 332 17168975858796095636 23522609 53 17843432767722956913 23559900 14 18410011078844211009 23569914 152 17689405232977032111 24771293 8 18413394237521276848 24771750 20 17754476851247348508 25222932 49 16557327457622834293 255183 451 18341333284365177839 3380486 145 17834420937913423392 3504750 166 17039789466204407490 397830 11 9439113309033564853 4015057 19 18335151877512664339 4017518 198 18196942291487047724 4046055 25 18338239237059087733 4353968 344 18047485422599988342 439807 62 18272930515109100279 46194498 28 18115301306566497317 513532 50 18334563642701435362 5223283 242 18190176794540826189 6004065 56 18337670918570437712 6058803 2 18058471840793410081 6677587 24 17684618281087510557 70251023 43 18267303132154636970 7970288 3 18054511296493763615 > 680.46 14.34 6.95 1.72 30.94 1.4 -0.27 -14.16 5.25 -12.49 4.51 0.89 1.23 0.3 > 1476.351 > 376 > 2 5 10 $$$$