69741977 -OEChem-05102412393D 75 79 0 1 0 0 0 0 0999 V2000 3.1585 -2.3018 -0.4760 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2183 0.1217 -0.6417 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 -0.7876 2.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 1.7162 -0.2648 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 0.2190 0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 -1.9922 -0.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 -1.9407 1.7698 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3392 0.6821 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 2.6052 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3957 -0.1664 -1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 1.8195 -2.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 0.7002 -2.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 2.4879 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 0.1748 0.4955 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7859 1.0458 1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9094 3.2038 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 2.5149 1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 -1.2569 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 0.8099 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 4.5761 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 3.1984 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 -0.2235 -2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 -0.2778 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6459 5.2595 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 4.5707 1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 -3.2332 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 0.3861 -3.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 -3.1760 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 -0.1748 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 -4.3663 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6662 -0.6762 -4.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -4.3073 2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 -1.2080 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 0.9589 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 -5.4830 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 -5.4562 1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1955 -1.1077 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3586 1.0590 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 0.0257 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1217 0.0133 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3223 1.1339 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4865 3.1522 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 3.3487 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2063 -0.8994 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 -0.7300 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 1.3923 -2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7978 2.4957 -3.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 0.0870 -3.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6133 1.1331 -2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 1.8596 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0555 3.2090 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 0.5857 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7381 0.7546 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0704 0.8240 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 1.6019 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 1.3145 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 5.1275 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 2.6792 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 -0.6827 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9209 -1.0372 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 -1.6832 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 6.3280 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 5.1031 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 1.1440 -3.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5669 0.8900 -3.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4022 -4.3843 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 -1.1837 -4.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 -0.2197 -5.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 -1.4285 -4.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -4.2964 3.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5882 1.7693 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9041 -6.3887 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -6.3400 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6493 -1.9119 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9399 1.9410 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 39 1 0 0 0 0 3 23 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 6 18 1 0 0 0 0 6 26 1 0 0 0 0 6 61 1 0 0 0 0 7 18 2 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 16 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 52 1 0 0 0 0 15 17 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 21 25 1 0 0 0 0 21 58 1 0 0 0 0 22 27 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 32 2 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 36 1 0 0 0 0 32 70 1 0 0 0 0 33 37 1 0 0 0 0 34 38 2 0 0 0 0 34 71 1 0 0 0 0 35 36 2 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 37 39 2 0 0 0 0 37 74 1 0 0 0 0 38 39 1 0 0 0 0 38 75 1 0 0 0 0 M END > 69741977 > 1.2 > 2 46 79 130 135 108 128 98 47 48 104 111 94 117 95 27 60 103 83 118 122 132 34 76 121 22 85 123 96 57 73 101 87 56 91 110 129 115 67 99 59 36 120 42 107 78 126 137 82 109 24 32 11 21 93 80 102 131 69 35 68 12 5 23 62 133 105 90 89 31 50 77 53 61 127 74 125 44 51 84 100 116 54 97 88 113 17 40 75 33 72 13 112 66 92 6 138 124 9 10 28 81 55 65 4 37 134 18 16 71 136 52 15 7 1 14 25 39 20 106 119 114 3 70 49 38 30 26 64 58 41 43 63 29 86 19 45 8 > 45 1 -0.19 13 0.41 14 0.48 15 0.14 16 -0.14 17 -0.14 18 0.01 19 0.3 2 -0.19 20 -0.15 21 -0.15 23 0.54 24 -0.15 25 -0.15 26 -0.15 28 0.23 29 0.09 3 -0.57 30 -0.15 32 -0.15 33 0.19 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.81 5 -0.66 57 0.15 58 0.15 6 0.03 61 0.27 62 0.15 63 0.15 66 0.15 7 -0.57 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 0.27 9 0.27 > 12.2 > 10 1 3 acceptor 1 31 hydrophobe 1 4 cation 1 6 donor 3 6 7 18 cation 5 6 7 18 26 28 rings 6 16 17 20 21 24 25 rings 6 26 28 30 32 35 36 rings 6 29 33 34 37 38 39 rings 6 4 8 9 10 11 12 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 04282D9900000002 > 80.1994 > 50.855 > 10032420 55 18056737867832705864 10119406 146 18198914613241429990 11421498 54 18051113814828336973 11763715 3 18122931947370108098 12160290 23 17899733208017885091 12608794 3 18270701838855869433 12788726 201 18269542876005321232 13149001 5 18268417096542555801 13911987 19 18263353716647771145 14415361 192 17685799194697489660 14918310 93 17334512986201696349 15324884 4 17843102956439972298 15775530 1 17904461250030733185 15815584 197 16823908642706995683 15876981 60 18263096560102938532 19319366 153 18051133588926287625 20587220 46 15043240701148353135 20775438 99 17768488967412647773 21049683 271 17326063248132547648 27425 322 17984713211914768921 3380486 145 18193857035018729232 3493558 16 17824819190303784356 4409770 3 18407763646748690587 469060 322 15292455912148145053 57527585 103 18127437668020525225 > 762.26 9.49 7.41 3.12 14.36 2.76 4.28 1.22 3.56 -9.34 -5.21 -0.46 0.06 2.28 > 1642.842 > 421 > 2 5 10 $$$$