69557199 -OEChem-03292405473D 44 47 0 0 0 0 0 0 0999 V2000 5.4007 2.8614 0.8213 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 -2.9268 0.3052 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -2.2574 0.6002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6118 0.7166 -0.3068 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 2.2416 -0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 2.5326 -1.8841 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 -0.8304 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4144 -2.0719 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4419 -1.0072 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 0.3310 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4662 -0.0062 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 -2.6127 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 -4.2792 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 -3.9148 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 0.9858 -1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 -4.7853 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 1.5742 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 -0.1717 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 1.1280 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1955 1.8090 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2935 2.2349 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 2.0913 -2.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 0.7969 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 2.0967 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4488 1.9311 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9800 1.5326 2.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 -1.9798 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 -4.8755 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 -4.3481 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 0.6664 -2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 1.5978 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1666 0.5220 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 -5.8270 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 -1.0472 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 1.2733 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9751 2.2463 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 3.2830 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 3.0671 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 2.6696 -3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 0.6689 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 2.9794 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2122 0.4933 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9168 2.0401 2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3419 1.5360 3.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 4 20 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 38 1 0 0 0 0 6 20 2 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 22 2 0 0 0 0 15 30 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 35 1 0 0 0 0 21 26 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 69557199 > 0.8 > 1 24 2 25 4 9 13 10 30 23 28 5 17 8 3 29 18 14 22 20 15 21 26 16 34 19 32 11 7 12 33 31 27 6 > 35 1 -0.19 10 0.36 11 0.05 12 -0.11 13 -0.18 14 -0.15 15 -0.15 16 -0.15 17 0.37 18 -0.15 19 -0.15 2 0.6 20 0.72 22 0.16 23 -0.15 24 -0.15 25 0.19 27 0.15 28 0.15 29 0.15 3 -0.71 30 0.15 33 0.15 34 0.15 35 0.15 38 0.4 39 0.15 4 -0.62 40 0.15 41 0.15 5 -0.87 6 -0.62 7 -0.05 8 -0.2 9 0.23 > 5 > 9 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 4 4 5 6 20 cation 5 2 3 7 8 9 rings 6 11 18 19 23 24 25 rings 6 2 8 12 13 14 16 rings 6 4 6 10 15 20 22 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04255BCF00000001 > 67.3114 > 45.781 > 10006869 2 18263622091837585583 10064457 181 18412265038414775816 10165383 225 18337122172300691572 1100329 8 17974563912415730143 11115154 58 17411030140259721479 11578080 2 15185791172176462451 11720765 8 7853273295456339451 12160290 23 17908665713538455742 12390115 104 18341337789796329392 12788726 201 18052796316020166059 13140716 1 18335974264549102346 13583140 156 17837491852467835525 140371 6 17975133463422908934 14150022 121 17836639004943299896 14363568 33 17905891379366540958 14790565 3 18411702075771468945 14863182 85 18044122088948050181 15324884 4 17606667038040747580 15338160 23 18052539069334059952 15475509 84 17321285831988821827 19591789 44 18264479612006465102 1979834 28 18117301189384428609 20600515 1 16964602094973504906 20642791 13 18196370540190900534 21120745 212 17687757450702813572 21202864 24 18336545005525348957 21304303 172 17979357782770110823 21344244 78 17471863974786715003 21756936 100 17846206787313030976 21796203 349 17619082637764605515 22182937 141 18269546294873615784 23557571 272 17902777898002804062 238 59 17396938458985213166 23845131 108 18410008811043514715 283562 15 18122329448778102794 3178227 256 18122353380340917402 350125 39 18262780901133391398 3729539 64 17979090284308234454 4058900 60 18198356069275692505 458136 41 18266458702644434631 469060 322 17459175434265381357 5104073 3 18194942241181489824 5252454 2 18409441493018890240 57527585 21 17268044158624700724 58260988 521 18116447937805879986 59025328 239 11242262891129229049 59755656 520 18413107260474934812 621550 34 18190465948412841421 6442390 28 18409733945388209642 81228 2 17971462142742454946 9658208 31 18341066180459367356 9777508 108 18340767156040680579 > 502.89 9.02 5.61 1.75 3.08 8.23 -0.44 -11.88 6.75 2.16 0.41 1.62 -1.7 -0.25 > 1107.761 > 271.4 > 2 5 10 $$$$