44484769 -OEChem-05092409253D 73 75 0 1 0 0 0 0 0999 V2000 0.2126 2.1144 9.1068 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 1.8827 2.8958 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3341 -0.9894 0.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 -3.3261 -2.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 -6.6493 0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 1.0287 2.6604 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 3.2508 2.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 3.3265 -4.4071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -3.5648 -0.9453 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 1.0804 2.3380 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.0282 0.9992 -4.7256 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 2.4297 -6.5375 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5213 -2.4426 1.0999 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9584 -1.0023 1.0735 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6780 -3.0285 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -0.3857 2.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -5.0120 -0.8652 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7497 -3.3787 2.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 -2.8372 -1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 -0.5073 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 -1.3852 -1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 -5.3468 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 -5.6338 -2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 1.7351 2.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1918 -0.8800 -3.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 0.8730 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 1.9479 4.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 0.4966 -3.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0889 1.3720 -2.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 3.0411 5.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 0.9064 5.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4147 3.0926 6.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 0.9578 6.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 2.3428 -5.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0369 2.0509 7.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 3.6852 -7.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 3.5133 -8.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 4.2425 -7.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -2.3655 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -0.3916 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 -2.2640 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 -3.8287 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 -0.7759 2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 -0.6603 3.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -5.4360 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 -3.3377 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -3.0910 3.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -4.4126 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 -5.3421 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3811 -4.6516 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -5.3204 -2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -6.7266 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 -5.3853 -2.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 2.8120 2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 1.3413 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 1.5514 3.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2173 -1.5586 -4.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 1.5669 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0309 2.4479 -2.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9338 -6.8272 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 3.8609 4.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 0.0438 5.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 0.3035 -5.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 3.9500 7.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0469 0.1385 7.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 1.5760 -7.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 4.3981 -6.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 2.8031 -9.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 3.1294 -8.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 4.4680 -9.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 4.3962 -6.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 3.5559 -8.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 5.2049 -8.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 5 22 1 0 0 0 0 5 60 1 0 0 0 0 8 34 2 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 28 1 0 0 0 0 11 34 1 0 0 0 0 11 63 1 0 0 0 0 12 34 1 0 0 0 0 12 36 1 0 0 0 0 12 66 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 28 2 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 62 1 0 0 0 0 32 35 2 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > 44484769 > 1.2 > 1 90 136 139 130 53 102 18 76 132 128 133 98 92 106 120 144 11 71 125 115 100 131 124 112 22 123 145 56 57 24 68 28 110 94 109 38 79 54 111 33 48 129 61 37 36 99 77 122 44 84 143 46 135 39 45 134 97 8 52 89 35 43 26 66 9 13 93 49 62 81 32 104 121 27 65 34 20 101 146 113 12 55 91 74 105 138 40 72 59 69 140 80 126 41 86 85 137 50 2 116 51 118 103 119 10 70 88 142 42 30 14 60 83 73 17 87 63 29 78 67 127 6 108 96 141 82 7 5 64 31 25 19 95 47 58 4 117 114 16 21 23 75 15 107 3 > 43 1 -0.18 10 -0.85 11 -0.55 12 -0.73 14 0.28 15 0.3 16 0.36 17 0.3 19 0.54 2 1.45 20 0.08 21 0.09 22 0.28 24 0.36 25 -0.15 26 -0.15 27 -0.01 28 0.12 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.69 35 0.18 36 0.3 4 -0.57 5 -0.68 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.4 61 0.15 62 0.15 63 0.37 64 0.15 65 0.15 66 0.37 7 -0.65 8 -0.57 9 -0.66 > 11 > 12 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 36 37 38 hydrophobe 6 20 21 25 26 28 29 rings 6 27 30 31 32 33 35 rings > 38 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A6C8A100000001 > 105.5034 > 60.966 > 10675989 125 15968126500368176869 11763715 3 15441218727257762522 12013929 112 16536429980996742144 12107183 9 15167032228559903617 12522641 33 15530420860057836172 13165053 371 15321012153081739085 13248334 5 15391378715384843127 13540713 4 16610740529450985526 14150023 79 15460334664419013748 14294032 229 15601638538654166782 15230672 131 15671723505800447803 15320294 125 14734401856471955953 15324884 4 17185244090763869823 15351339 4 15179708584386111389 15439362 3 15748005410727237946 15890870 6 15601916603432982597 17899979 129 15824006957121708092 17980427 26 14956769317314413334 20505436 4 15161127791269089977 20554085 129 14672481935798954225 21033648 29 16247912648872506468 21133410 38 15972073824849118141 21639891 77 15599958575598091867 23522609 53 15586451921460298688 23569943 247 15259709269676967952 23729398 52 15824294930347202135 4058900 60 15965307417232119909 508706 21 15815566152753048210 5109719 28 15964744415823579333 513202 73 15593202024758382211 563151 97 15168720026095242214 6695519 79 17044221889822627351 6700243 42 17037198347051775720 9849439 229 15889025473697654268 9896288 288 15809088801058404671 9981440 41 15957989037767669143 > 732.6 19.56 8.72 1.26 4.23 14.07 0.18 -41.2 -0.41 -10.6 -1.06 0.31 0.36 0.44 > 1507.594 > 423.4 > 2 5 10 $$$$