4472429 -OEChem-05251310333D 72 75 0 1 0 0 0 0 0999 V2000 2.7313 -1.4481 0.5854 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3097 2.3669 0.0902 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -3.3280 0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 -0.1793 -2.4864 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 1.2177 2.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -4.7779 -1.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7826 2.2347 1.6025 O 0 5 0 0 0 0 0 0 0 0 0 0 9.5861 0.5504 0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -1.6386 -0.6818 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 -3.0944 1.1977 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6318 1.2875 0.7935 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8915 -2.0073 -0.9673 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2805 -3.2038 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 -0.8464 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -2.1723 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 -3.6554 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 -0.7333 -1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 -0.3442 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 -0.2694 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5479 -0.5170 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 -3.8796 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7445 0.7351 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 1.3122 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 0.8099 -1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 -4.8187 1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5035 4.7532 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 0.3022 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 3.5795 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 6.0899 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6596 7.2641 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8065 0.5588 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 -3.8841 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3561 8.5976 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9976 1.6064 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8828 -0.2471 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 0.5714 3.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2650 1.8480 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1502 -0.0055 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3413 1.0421 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8333 -3.1784 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8834 -2.4988 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 -2.2766 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -0.8173 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4667 -0.6512 -2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9547 1.2433 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -5.6072 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 -5.2649 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 -4.4955 2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9993 4.7151 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5747 4.6479 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 0.8541 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5783 3.5654 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 3.6766 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7610 6.1299 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 6.1741 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7344 7.1996 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1410 7.2185 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 -4.9487 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0860 -3.7784 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2832 8.7072 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8838 8.6893 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6739 9.4231 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 2.2428 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7489 -1.0670 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3462 -0.4743 3.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 0.6794 2.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 1.0824 4.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 2.6728 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9652 -0.6537 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6871 -3.2289 1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0745 -2.4187 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5715 -2.0077 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 21 1 0 0 0 0 3 32 1 0 0 0 0 4 17 2 0 0 0 0 5 22 1 0 0 0 0 5 36 1 0 0 0 0 6 21 2 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 19 44 1 0 0 0 0 20 27 2 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 33 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 40 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 37 1 0 0 0 0 34 63 1 0 0 0 0 35 38 2 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 39 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 40 41 2 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 M CHG 2 7 -1 11 1 M END > 4472429 > 1.2 > 4 15 17 16 18 12 10 34 31 22 30 27 13 21 2 35 32 14 20 25 26 1 23 24 33 9 8 11 6 3 7 29 19 5 28 > 48 1 -0.24 10 -0.62 11 0.91 12 0.58 13 -0.12 14 -0.14 15 0.65 16 0.03 17 0.62 18 -0.15 19 -0.15 2 -0.36 20 0.12 21 0.71 22 0.08 23 0.08 24 -0.15 25 0.14 27 -0.18 28 0.28 3 -0.43 31 0.03 32 0.42 34 -0.15 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 0.13 4 -0.57 40 -0.29 41 -0.3 43 0.15 44 0.15 45 0.15 5 -0.36 51 0.15 6 -0.57 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.52 70 0.15 71 0.15 72 0.15 8 -0.52 9 -0.42 > 13.2 > 13 1 2 acceptor 1 33 hydrophobe 1 4 acceptor 1 41 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 5 1 9 15 17 20 rings 6 14 18 19 22 23 24 rings 6 31 34 35 37 38 39 rings 6 9 10 12 13 15 16 rings > 41 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 00443E6D00000004 > 115.124 > 66.14 > 10816530 23 17903927648179494369 11135609 127 17617091413875490909 11135609 201 18270404876263959865 11479125 193 17833279623153352969 11505856 67 18269824351546670973 11607047 191 13697527181537339781 12107698 1 17986112031565957130 12655364 131 17313368016797058314 12788726 201 18118427239441177143 14068700 675 18046625878335038647 14118638 360 18334007333512076274 14394314 77 18338244868858484627 15420108 30 18189336775202732431 15439362 3 18124033421413180662 19304671 126 17556301661668717180 19438510 23 18117846494937425985 21033648 29 18262811666031547356 21057603 293 18197223550682095273 23522609 53 17677349298706386844 469060 322 18042135404586504227 484985 159 14924219503628731570 6009941 240 18413106187402718608 6201320 215 18411694396533214418 9896288 288 18336271167290686495 > 791.58 19.49 9.94 1.75 50.13 20.23 0.53 19.43 3.97 -28.08 1.26 -0.07 -0.39 1.23 > 1679.767 > 446.2 > 2 5 10 $$$$