71305073 -OEChem-04252423003D 63 66 0 1 0 0 0 0 0999 V2000 2.6350 4.7078 2.9918 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 3.6726 0.2452 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 1.7464 1.1590 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 0.5266 -2.9003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 -3.6630 0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -2.0619 -1.1846 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5247 2.2108 -1.4084 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 -2.5382 0.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 -3.8299 3.3881 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 0.1636 -0.4400 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5532 -1.1687 -0.3700 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6772 -0.3126 -0.2858 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6821 -1.7163 -0.9335 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9926 -1.1521 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 1.1701 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 0.9438 -1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -2.3478 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 0.5883 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 2.3455 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 -2.7455 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 1.0763 1.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 -2.3255 1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2921 -2.2391 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 -3.6867 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 1.5920 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 0.4240 -2.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 3.4532 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 2.1839 2.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0968 3.3629 2.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 2.4315 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 1.2634 -2.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 -3.4043 1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 2.2672 -2.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 -2.9382 2.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -1.5223 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 -0.4247 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -1.8573 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8929 -3.0448 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 -0.2311 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -1.0937 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 2.9423 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 0.1718 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -3.0634 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3078 -1.3452 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 -2.5743 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9320 -3.0627 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7714 -1.3007 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2635 -2.2629 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 -4.4965 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 -3.9811 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9384 -3.6708 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6114 -0.2934 -2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 4.3540 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 -1.7505 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 2.1193 3.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 1.1449 -3.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4028 -3.3901 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 -4.4276 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 2.9156 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 -1.9166 2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 -2.9198 2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1009 -3.8281 3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1396 -3.4757 4.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 25 1 0 0 0 0 4 16 2 0 0 0 0 5 20 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 38 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 41 1 0 0 0 0 8 20 1 0 0 0 0 8 32 1 0 0 0 0 8 54 1 0 0 0 0 9 34 1 0 0 0 0 9 62 1 0 0 0 0 9 63 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 21 28 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 30 33 2 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 71305073 > 1 > 1 8 3 7 4 5 6 2 > 40 1 -0.18 10 0.2 11 0.27 12 0.14 13 0.33 15 -0.14 16 0.57 18 -0.14 19 0.12 2 -0.18 20 0.57 21 -0.15 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.19 30 0.18 31 -0.15 32 0.3 33 -0.15 34 0.27 38 0.36 4 -0.57 41 0.37 42 0.15 5 -0.57 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 59 0.15 6 -0.9 62 0.36 63 0.36 7 -0.55 8 -0.73 9 -0.99 > 8 > 13 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 donor 1 9 cation 1 9 donor 4 17 22 23 24 hydrophobe 5 6 10 11 12 13 rings 5 7 10 15 16 19 rings 6 15 19 21 27 28 29 rings 6 18 25 26 30 31 33 rings > 34 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0440077100000001 > 96.3233 > 66.074 > 11421498 54 17319040581661898615 11578080 2 18337399334555386301 12107698 1 17702077232956504045 12293681 160 17835506129592096244 12549972 3 18410846681457803553 13140716 1 18337389319356563182 13149001 5 18338787927594108814 133893 2 17345744321702299136 14400156 162 17905880737038884824 14787075 74 17912070664995048236 14955137 171 17843964745733198365 15219462 58 18341609386147994701 15420108 30 15390906746250763534 15439362 3 18199729410912706240 15775530 1 18339350980832505882 16090146 7 17469639246278490262 17980427 23 16341984613130099085 17980427 26 16842220849752933020 18681886 176 16984585358342674741 19319366 153 17473549049629044917 20600515 1 18195537999930622918 20691752 17 17906425776245022376 3380486 145 17988360360888351510 3493558 16 15265626501010462955 350125 39 18335428958637383271 4409770 3 17115463860406368900 484985 159 14788753013919230392 5171179 24 18342449382877257503 57527306 92 17199373803460923785 9981440 41 17480816082179315257 > 664.51 7.4 6.43 3.02 1.78 0.74 1.4 -2.68 -1.34 -0.38 6.77 -1.81 -0.02 5.07 > 1420.287 > 375.8 > 2 5 10 $$$$