72187141 -OEChem-04252416573D 43 45 0 0 0 0 0 0 0999 V2000 -3.3038 -0.3796 1.5531 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3308 -1.1701 -0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4043 1.2557 -0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 0.3859 -0.9017 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 -0.2657 2.6249 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 -2.3470 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5201 -0.1055 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3003 0.8432 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -0.2397 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0589 1.1117 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7355 -3.4942 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3781 -2.6555 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 2.0604 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2185 2.1946 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 0.7010 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7564 -0.2866 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 0.1428 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4143 0.1451 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 0.2832 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -0.5729 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4973 0.2898 -1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0936 -0.4191 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8113 0.0066 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 2.5327 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 -0.0166 1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3054 -2.2039 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 -1.1831 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 -3.2596 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 -4.4176 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 -3.6754 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 -3.5555 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6281 -1.8177 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2360 -2.7977 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 2.9130 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 3.1687 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 0.9533 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3018 -0.9057 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 0.6217 -2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1205 -0.6355 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6173 0.1205 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 2.4675 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5017 2.7838 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6502 3.3127 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 3 24 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 25 3 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 3 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 72187141 > 0.8 > 1 22 25 31 17 24 21 33 19 32 14 7 23 28 20 5 27 13 26 3 15 30 10 29 18 16 9 12 11 2 4 6 8 > 31 1 -0.08 10 0.08 13 -0.15 14 -0.15 15 -0.18 16 0.04 17 0.23 18 0.33 19 0.11 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.49 27 0.15 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.56 6 0.28 7 0.08 8 0.03 9 -0.15 > 5 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 11 12 hydrophobe 5 1 4 16 17 18 rings 6 16 17 20 21 22 23 rings 6 7 8 9 10 13 14 rings > 25 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 044D7D0500000001 > 83.7403 > 40.673 > 10591671 39 14851900157826284003 10670039 82 15502654837102779927 10673678 19 17461178796650843364 10912923 1 17489594454498242857 12107183 9 17768827363506582057 12236239 1 17131840879801023029 12730499 353 18409734001866538204 12788726 201 16845307019989016115 13073987 5 18412830166169914689 13533116 47 18202283589212901210 13782708 43 18187368714488957119 14910302 57 17312819355677441119 14931854 50 17024605391260990554 15183329 4 16660363641227878095 17134984 74 18272087240148697894 17349148 13 17632585928689662719 19377110 9 17489590043218813387 20028762 73 17988642948029587462 20157964 124 18411701015014708732 20511986 3 17561073722262537948 20567600 247 18272364291899976271 20645477 70 18408887308935256638 21049683 118 17841970464396841952 21279426 13 18041553629727952445 21285901 2 17967251971096427060 21344244 78 17917138409019951368 21781051 124 15285655278227059913 220451 1 17918275385293983045 22061861 79 18260831479901999847 2215653 11 18113339695717019207 22224240 67 18200588224757986176 22393880 68 17676204672029931075 2303208 19 17822020809025768243 23081809 10 17775289357189802417 23522609 53 17274003357260078705 23536379 177 18343867714997420649 23559900 14 17749115499347842588 23569914 152 17326016601179016775 23569943 247 17897161321925595299 239999 70 17967535683877471364 3004659 81 17489877032933584116 345986 75 17774724152056862880 34797466 226 17168438137580024085 3886686 26 14901462597915206214 4073 2 18263367052088435851 4340502 62 18341330084988633470 4403749 210 17906735062005679504 5104073 3 18341896234176284832 513532 50 17821442452971954522 5309563 4 17980768130198801390 59682541 52 18336262358286375999 59755656 215 17167858652007924139 6025842 7 18413109472641289134 6669772 16 18186797002448915586 70251023 43 18268154146081643370 8988823 20 18342176665839399716 > 496.64 17.63 2.51 1.49 16.27 1.48 0.59 2.31 -2.39 -7.55 -0.27 1.33 0.28 0.99 > 1059.631 > 278.3 > 2 5 10 $$$$