19754319 -OEChem-04192405273D 77 80 0 0 0 0 0 0 0999 V2000 -2.8611 -2.8645 -1.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 -0.9008 -2.3885 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5699 -0.3126 -1.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5453 0.5965 0.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1096 -0.3089 -0.3082 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 -0.0041 -0.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2724 -0.1264 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9176 0.6699 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4714 -1.6663 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1074 -0.7686 1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 2.0210 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8550 -2.0109 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2468 -0.5707 3.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0236 3.0536 -1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 -1.9435 -2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 -1.2377 4.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3384 4.4108 -1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 0.1394 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1164 1.2246 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 0.9996 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 1.7681 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 -0.7233 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 -2.5590 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -1.5101 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 1.6706 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 -0.9635 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7777 1.0327 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 -1.8228 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 0.1047 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9106 -0.9323 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 -2.9824 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -1.9338 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 1.7089 1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 2.0655 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2653 -2.6698 1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0402 2.1417 2.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 2.4984 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 0.1695 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8409 2.5365 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2800 0.9346 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2307 -0.5368 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0808 0.3679 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9172 0.7699 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1366 -2.4175 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5625 -1.7830 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1596 -0.3345 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 -1.8440 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 1.9032 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0264 2.4094 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2303 -1.3765 -2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 -3.0374 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2562 0.4999 3.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2000 -0.9881 3.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1713 2.7135 -2.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0164 3.1593 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 -2.2380 -2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 -0.9116 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -0.8230 3.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -1.0791 5.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 -2.3165 3.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2085 4.7961 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9386 5.1326 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 4.3469 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 2.6269 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 -1.7184 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2244 1.8121 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 -1.5030 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5215 -1.6798 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 -3.5600 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 -1.7172 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 1.4008 2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3469 2.0534 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 -3.0019 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 2.1685 3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 2.8113 -1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8573 2.8741 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5485 -0.2862 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 38 1 0 0 0 0 3 77 1 0 0 0 0 4 38 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 11 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 12 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 13 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 14 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 15 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 16 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 17 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 16 60 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 64 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 23 31 2 0 0 0 0 24 28 2 0 0 0 0 24 32 1 0 0 0 0 25 33 2 0 0 0 0 25 34 1 0 0 0 0 26 30 2 0 0 0 0 26 65 1 0 0 0 0 27 29 2 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 38 1 0 0 0 0 30 68 1 0 0 0 0 31 35 1 0 0 0 0 31 69 1 0 0 0 0 32 35 2 0 0 0 0 32 70 1 0 0 0 0 33 36 1 0 0 0 0 33 71 1 0 0 0 0 34 37 2 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 39 2 0 0 0 0 36 74 1 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 39 76 1 0 0 0 0 M END > 19754319 > 1.4 > 1 48 24 54 47 45 42 55 58 60 46 2 56 65 44 34 32 66 64 35 50 59 43 51 21 17 52 10 63 18 30 62 12 13 19 6 11 37 16 38 31 15 26 20 7 53 28 49 9 22 29 33 27 41 25 4 40 14 39 3 23 5 8 36 61 67 57 > 46 1 -0.36 15 0.28 18 -0.24 19 -0.05 2 -0.57 20 -0.2 21 -0.15 22 0.57 23 0.08 24 0.09 25 0.05 26 -0.18 27 -0.11 28 -0.15 29 0.01 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.71 39 -0.15 4 -0.57 5 -0.81 6 0.33 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.27 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.5 8 0.27 9 0.27 > 15 > 13 1 1 acceptor 1 16 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 3 3 4 38 anion 5 6 18 19 20 21 rings 6 23 24 28 31 32 35 rings 6 25 33 34 36 37 39 rings 6 6 20 26 27 29 30 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 012D6D4F00000001 > 94.6941 > 66.126 > 12104220 1 17275109418211567456 12156800 1 18056163982886605659 12422481 6 17986418700636093474 12539745 222 16588317128189873907 13811026 1 18130216159578390350 14705955 166 17603882074742185633 14856354 85 16153428380593011779 15183329 4 18201998854551627126 15297060 5 16845301514769883363 15444296 121 17603871108746699541 16067689 68 14475842849752195014 16992727 255 18409164381286003476 24893992 56 18262510525038235871 508706 21 18337380648128218447 57527295 17 18268404945975029142 6009941 240 17458063780786197835 7226269 152 18413108376638651246 > 769.16 18.2 3.85 2.69 29.13 1.68 2.26 4.96 -5.11 -6.95 -0.97 -4.48 -0.78 2.61 > 1641.326 > 429.6 > 2 5 10 $$$$