55942921 -OEChem-04252404103D 57 58 0 1 0 0 0 0 0999 V2000 1.2799 1.3922 -0.8861 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 1.4894 1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6241 0.6418 0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 -0.2694 0.5641 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 1.0974 0.4508 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5841 -0.2429 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 -0.2032 0.9382 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8798 -1.5732 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1844 -0.0258 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3657 1.1043 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3673 -1.1774 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7255 -0.9011 -2.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 0.8368 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 -2.6234 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 -2.0993 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9481 0.5537 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1122 -0.4021 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 0.3807 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 0.5962 1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 0.7570 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 -0.1987 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 2.0709 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8113 1.4684 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7084 0.3401 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8077 -0.9828 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -1.5290 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 -0.5008 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 0.1727 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 -1.4523 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8624 1.8018 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4479 1.5954 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3856 0.9497 -1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4498 -0.7460 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8649 -2.1470 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3871 -1.3610 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2651 -1.8957 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2666 -0.2819 -2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7803 -1.0288 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 -0.9985 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 -2.2635 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 -3.5519 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2144 -2.8638 1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 -3.0374 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 -1.3991 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -2.3071 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7641 0.8552 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 -0.8491 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 1.2057 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 -0.4748 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 0.6158 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6592 2.4867 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 2.8863 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1345 1.0936 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 2.2477 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2036 -1.4921 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2188 -2.5449 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 -0.4238 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 19 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 4 39 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 5 50 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 21 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 55942921 > 1 > 1 136 98 78 111 79 52 63 24 97 114 85 149 140 47 40 105 83 33 89 28 152 66 138 141 77 112 92 13 117 68 16 104 80 134 95 158 130 6 133 43 121 135 129 54 145 131 132 30 139 29 86 119 154 146 126 34 67 107 123 115 150 49 65 116 151 137 14 36 90 70 56 64 10 35 157 160 22 20 122 159 88 21 75 53 106 27 38 4 127 101 62 102 45 57 44 103 42 8 3 142 87 100 41 7 82 60 156 143 161 59 31 48 74 26 76 91 12 23 125 124 39 148 81 113 61 71 155 162 15 37 18 72 153 144 58 147 128 11 32 50 96 120 46 55 109 110 51 84 17 94 73 69 2 9 25 118 108 19 5 93 99 > 30 1 -0.57 13 0.57 16 -0.15 17 -0.15 18 0.09 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 0.3 23 0.18 24 -0.04 25 -0.15 26 -0.15 27 -0.01 3 -0.28 39 0.37 4 -0.73 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.37 55 0.15 56 0.15 57 0.15 6 0.14 7 0.36 9 -0.14 > 10 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 3 8 14 15 hydrophobe 4 6 10 11 12 hydrophobe 5 3 24 25 26 27 rings 6 9 16 17 18 20 21 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 03559F0900000001 > 59.4074 > 45.671 > 10 15 11386364838248133309 106641 1 8862936187348106029 10693767 8 18342173328750687350 10763959 59 16732988656327831276 11135926 11 18260554398692891547 11719270 70 18409164398856275490 11991303 11 17459199619411608482 12166972 35 18341897419503160897 12236239 1 18131074813893630832 12516196 113 12031792456791623288 12539765 74 14996282487718415810 13533116 47 18201443576105803840 1361 2 18201166447562715654 13673619 4 15410891855869750059 13685833 64 13110965322740341590 13692114 37 18271517706348365930 13782708 43 14764347150275349765 13914758 101 18409168779506548421 13968360 50 18114178618952794682 14150023 79 16950278486215373106 14251764 18 8142080957882309505 15183329 4 18201728357600495764 15461852 350 14562532916816495379 15840311 113 11097861787413060070 16992787 43 11599711910139478346 17093844 174 13398637143813834531 18335252 114 18187077377560440693 18681886 176 17775277279077095627 190975 80 13039181507208785772 21033648 29 15936693782718835124 21130935 74 12103579571291593637 21267235 1 17632295696839034027 21344244 246 18337957775658784306 21521239 73 18343023285550911718 23035841 295 17418378012894392573 23559900 14 16414903280076388705 23576562 1 17387150851921149590 249057 25 17917444132744530024 25147074 1 18269839705421764561 3004659 81 18272081687172254059 335352 9 18260555520401833886 3633792 109 18339923715159205973 4098825 35 18187641346064442157 504579 68 18342452617762721157 5283156 175 17989210334783489969 59682541 35 14620788298314761718 59755656 215 17967532359235219554 59755656 520 18334009532123641575 9962374 69 13901606568633607493 > 528.08 22.21 1.92 1.58 4.25 0.59 -0.01 1.38 -9.1 -2.13 0.28 1.19 0.17 -0.82 > 1093.314 > 303.7 > 2 5 10 $$$$