24817748 -OEChem-04232404133D 52 54 0 0 0 0 0 0 0999 V2000 -4.3265 -2.4246 -0.1615 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 0.2877 1.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7980 0.5209 -0.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 2.3755 0.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6981 -0.6572 -1.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4402 -1.8303 -0.5008 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 0.5839 1.6197 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 0.2221 1.5587 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5698 -0.0750 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1985 0.4250 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7507 -1.4681 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8519 0.6952 1.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 -0.6491 -2.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 1.8083 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 -2.5028 1.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9334 -0.8562 -2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 1.4387 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 1.2147 0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 1.9337 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9504 1.3108 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3906 1.5293 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1148 0.1669 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5176 -1.1397 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0682 1.1481 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8739 -1.4653 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4246 0.8226 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8274 -0.4841 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 -2.9310 1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1236 0.3017 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 1.7536 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0451 -1.4529 -2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2674 0.2921 -2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 2.5438 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7874 1.9690 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4189 2.0265 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 -2.2999 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -3.5012 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1828 -2.5261 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 -0.1663 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1291 -1.8156 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4736 -0.8447 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3439 -0.0651 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 2.7792 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5089 2.5130 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 1.4990 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7713 2.1685 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2139 -2.4777 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1671 1.5857 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8834 -0.7379 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8397 -2.0670 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8089 -3.4018 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 -3.6552 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 39 1 0 0 0 0 8 18 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 24817748 > 1.4 > 1 79 47 61 21 48 36 22 62 71 7 80 63 12 40 46 2 67 70 32 42 41 19 20 68 73 74 5 81 34 30 52 18 35 75 8 25 23 4 39 60 37 11 10 15 49 54 33 3 64 53 55 38 58 27 44 24 17 26 16 69 6 14 66 59 72 28 76 13 57 77 45 50 51 29 31 9 43 56 78 65 > 33 1 -0.33 10 -0.33 11 0.11 12 0.48 13 0.26 14 0.18 15 0.18 17 0.72 18 0.2 19 -0.15 2 -0.02 20 -0.04 21 0.46 22 0.08 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.23 3 -0.36 39 0.37 4 -0.57 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.31 6 -0.71 7 -0.73 8 -0.41 9 -0.18 > 9 > 9 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 2 8 18 19 20 rings 5 5 6 9 10 11 rings 6 22 23 24 25 26 27 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017AB05400000001 > 47.9043 > 45.672 > 10 15 9511457844723841329 10554248 39 15213290916239588224 10883706 89 12246860178486041524 11135609 201 11602821341047341297 11524674 6 17131544029722114703 117089 54 17415292637381339454 125118 31 8142091996032825167 13533116 47 16917060092635680376 13668630 136 18059858346409220252 13673619 4 17418373571745721736 13782708 43 17489293205745646701 14347332 77 18336819789054301985 14347424 109 14764339457820013778 14444916 359 18407762535175431371 15183329 4 18333449828916984801 15352257 5 18343017805119829775 15475509 35 15697998480236486054 15510800 12 17632306661336965214 17134984 74 18335419080381563082 20281389 69 8286204959088729277 21150785 3 17530965778168677148 21599406 157 17603575331534362791 21792934 111 10951779560049419441 23522609 53 17241611602829899909 23559900 14 18339348782273877121 25122255 55 18272933847238272331 25269216 80 16733557138426236603 2748736 6 12324232863166647231 2838139 119 13768197311585162351 3004659 81 18335132116230991193 3472631 163 15068634794428752458 44249763 50 12468650434157154857 465052 167 16988844965236067220 504579 68 18260554407287853590 5104073 3 12462985754561689660 59755656 215 18410285896521483059 6898599 12 15719974529944838098 86090 222 16415212160907015526 9962374 69 16630228286837630140 > 542.54 24.3 2.63 1.8 5.53 1.22 -0.24 8.61 -14.62 0.87 0.68 -2.93 0.39 1.16 > 1130.856 > 313.2 > 2 5 10 $$$$