25245851 -OEChem-04262423053D 72 74 0 1 0 0 0 0 0999 V2000 -7.7174 -0.4329 -0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 1.3849 0.1467 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1336 0.8301 0.0735 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0182 0.1607 0.7851 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3169 0.1166 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -0.1845 1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 1.6430 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 1.8375 -0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6305 2.6708 1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 0.3751 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 1.9103 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6342 1.3366 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 1.1675 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2433 2.1784 -1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0291 0.0127 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 -0.3197 2.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3906 -0.5216 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3821 -0.8978 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8789 -1.8156 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1024 -0.8837 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5932 -0.6748 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8747 -2.9431 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2667 -2.2402 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 -1.0406 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4148 -0.9918 -0.4862 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3430 -0.9709 -1.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7483 -0.4049 -1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 -1.3019 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 0.0447 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 -0.6827 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 0.7402 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 -0.8161 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 -1.2334 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 0.4323 2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 0.7873 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 2.5071 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 2.7687 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 2.5905 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 2.9162 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 3.5372 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0056 1.6859 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 2.9830 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 2.0982 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7024 1.2401 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1992 1.4386 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 1.2940 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 2.8883 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1813 2.6689 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 0.1483 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -0.7507 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 -0.3794 2.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -0.6762 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1426 0.2598 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8514 -1.3941 2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9344 -1.6440 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9802 -1.2958 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7739 0.3650 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6882 -3.0768 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2518 -3.8929 -0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 -2.7529 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2680 -2.4453 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6013 -3.1443 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0002 -1.4509 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5241 -2.0767 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8172 -0.3550 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 -1.9830 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7048 0.6893 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3522 -0.6050 -2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 -2.1514 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 -1.7947 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 -0.5745 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1203 -0.8102 0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 72 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 2 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 M END > 25245851 > 1 > 29 27 34 14 23 28 4 48 36 25 12 19 32 30 26 42 37 40 13 8 24 51 1 20 52 11 21 53 41 15 18 49 35 16 50 44 5 45 3 47 39 2 22 33 43 31 38 6 17 46 9 10 7 > 17 1 -0.68 10 -0.14 11 0.14 13 -0.29 16 -0.15 18 -0.15 20 -0.14 21 0.14 24 -0.28 25 0.28 26 0.14 28 0.14 4 0.14 45 0.15 51 0.15 54 0.15 72 0.4 > 8.8 > 8 1 1 acceptor 1 1 donor 1 14 hydrophobe 3 19 22 23 hydrophobe 5 2 3 4 5 6 rings 5 8 12 15 17 19 hydrophobe 6 2 4 7 10 11 13 rings 6 20 21 24 25 26 27 rings > 28 > 2 > 3 > 1 > 0 > 0 > 1 > 1 > 0181389B0000001D > 115.9858 > 40.661 > 10 15 13183017424158864562 106641 1 11455885875903020991 10693767 8 18335133190168371074 10930396 42 14189281630440036627 11273773 42 11891336443592808894 11796584 16 17274263992780707479 12035758 1 13110963140960369370 12236239 1 18201159966081817745 12403259 118 14979966881997648305 12760667 363 18413390917162948698 12788726 201 18114165429451112993 12954195 1 18040996189721933364 13383665 225 15430582954515994415 13533116 47 18201719583346358720 13540713 5 16808119218004301208 13782708 43 18343301461902711030 14068700 675 17346875667622457267 14294032 229 16734099025490994637 14347332 77 18338516335959566840 14849402 71 7997679900799326087 15119646 104 18202006520941377006 15183329 4 16950281780913600354 15188451 53 16917067763199071282 15475509 8 17821446842101795077 16994733 274 12973596733876016135 17349148 13 16701750474768867265 17857418 61 17847064389313219822 18603816 31 17417798574440807807 19958102 18 17603872161715196394 20028762 73 17989488507537759366 2026 5 18267867178016601022 20567600 247 18272649026862177398 21033650 10 16226046648272338661 21267235 1 18040159530545892113 21279426 13 17458062706938936801 21304303 64 8358255947193052358 21307412 95 17968388896100370514 21344244 181 18259705622707901962 21637258 2 17918273155979180768 21682296 61 18339651044865568962 21792961 116 16443348654439345000 22224240 67 11095884865247544229 22393880 68 17095803334049306240 23536364 44 17895184472468561356 23559900 14 17749673007957994884 23569914 152 17541629769685007606 23569943 247 18340206289136705995 2838139 119 11746937603408678174 29717793 49 18333733541719564164 3004659 81 18334009501947392538 34797466 226 17168149000286893596 38570 142 12252189563001523622 3886686 26 15548296523013633590 397830 11 10807643532512935092 4340502 62 12391517481829484076 463206 1 18341615962360200230 474113 269 17274537638068934863 5104073 3 13182202646828833814 5718773 13 18337671890072167194 59755656 215 17530681000673358954 6081469 158 17703785925802843669 6608658 132 14996557340040081974 > 570.36 18.51 2.49 1.75 12.01 0.17 0.23 -15.62 -5.55 4.2 -0.6 -1.59 0.02 0.08 > 1179.888 > 327.9 > 2 5 10 $$$$