62329341 -OEChem-03292411553D 39 40 0 0 0 0 0 0 0999 V2000 -4.5608 -0.6875 0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 -2.4369 -0.5026 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 -0.8595 -0.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 1.4005 -0.5905 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 3.0149 0.0724 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 -2.1265 1.6841 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -0.8168 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9706 0.1185 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -0.7301 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1360 0.5676 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5452 0.6435 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 -0.2887 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 -1.6706 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 0.0801 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 -1.6272 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 0.1236 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 0.6823 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 2.0120 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2174 1.9637 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 2.3162 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5554 -1.6790 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5612 1.4071 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1646 0.6468 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2961 -1.7116 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1440 -0.1882 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5124 0.5065 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8062 -2.3735 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 0.7418 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 -2.2942 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 0.8148 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2206 0.4034 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2923 2.1042 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6572 2.8061 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2293 1.9892 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3308 3.3358 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8315 2.7766 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6597 3.9775 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 -1.5198 2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5918 -3.0837 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 21 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 20 2 0 0 0 0 5 18 1 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 21 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 19 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > 62329341 > 0.8 > 1 35 68 59 63 30 36 65 9 11 10 50 70 12 18 74 4 41 32 58 43 62 26 49 55 21 44 45 38 52 20 33 61 71 60 13 46 66 23 73 15 47 56 31 27 69 16 24 42 57 53 67 2 64 5 22 7 54 14 51 17 48 37 40 8 75 6 39 34 29 3 25 19 28 72 > 30 1 -0.36 10 0.28 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 2 -0.57 20 0.16 21 0.54 24 0.4 27 0.15 28 0.15 29 0.15 3 -0.6 30 0.15 31 0.15 35 0.15 36 0.4 37 0.4 38 0.37 39 0.37 4 -0.62 5 -0.9 6 -0.8 7 0.1 8 0.41 9 0.08 > 6 > 11 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 6 4 8 12 17 18 20 rings 6 7 9 13 14 15 16 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 16 > 03B711FD00000001 > 88.9032 > 55.82 > 10411042 1 18049724015146566362 10554248 39 18272081657307807429 10595046 47 18268144430675644567 10906281 52 17677903507673470236 12107183 9 18267017267695261923 12236239 1 18343018929900029782 12403259 415 17749666307966710621 12788726 201 17417823824432078609 13073987 5 18336547218114072955 13167372 99 18340771430140158593 13533116 47 17822290124475557467 13583140 156 18264219182601198003 13675066 3 17894632569471373919 13785724 45 17907580224789854443 13878862 14 18338778062460938333 15475509 35 16443615797442492210 17492 89 18341333374412401846 18335252 114 18339916014594522653 20157964 124 18412265021719832983 20281389 69 18261394408945158237 20511986 3 18129932485599886737 20645477 70 18409448098504505142 20715895 44 18270964523498163609 20832881 197 17968939669510121906 21033648 29 16877935019776143461 21065198 48 18339356478211543671 212847 35 18201999928182142113 21315764 268 18334573504506191221 21421861 104 18114448008091351344 22950370 63 7925908176174610029 23522609 53 10738139958738690663 23559900 14 17489601042931063982 268830 7 18336533984903031263 2838139 119 18264481798946659253 300161 21 18131066069129050577 3004659 81 18272653419980465194 312425 54 17167867457165518169 3472631 163 18130511945529088925 34797466 226 13398619564080260043 34934 24 18341893060305819572 397830 11 17823152258241250393 4073 2 17968664937995835491 474 4 18117276080741657436 5104073 3 18260548944152796051 633830 44 18408317800514396967 8272917 22 18409450306296829014 8509985 295 18201716236949650233 > 400.51 14.44 2.7 0.93 21.64 0.82 -0.13 7.84 -1.73 -3.35 0.16 -0.19 -0.37 -1.15 > 846.017 > 223.3 > 2 5 10 $$$$