60062861 -OEChem-04192422063D 66 69 0 1 0 0 0 0 0999 V2000 -6.1682 1.3789 0.1273 N 0 0 1 0 0 0 0 0 0 0 0 0 5.3766 0.9993 -0.1527 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.8207 -0.6478 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 0.8927 0.2763 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2859 -0.9375 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9993 0.2660 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 1.7036 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4650 -0.9952 -1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9112 -1.4240 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9217 -2.1682 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5880 2.6885 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3769 0.2394 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4772 -1.3301 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 1.6016 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3029 -2.1904 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0264 -0.9938 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7284 -0.8226 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6961 -0.0055 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6175 0.5548 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 -2.3076 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7756 -1.9535 -1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3842 1.1410 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8633 -1.4977 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 0.0451 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6264 1.3058 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0364 2.4295 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8921 -0.7588 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7741 0.6316 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 1.0549 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 0.5066 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 0.5935 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5293 1.0239 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8818 1.4603 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0643 2.7697 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4082 -0.8183 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 -0.4267 -2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 -2.0568 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 -1.1445 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 -2.5049 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 -1.2431 1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3654 -3.0969 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8359 3.4542 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7722 2.6871 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5042 3.0021 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9592 1.1535 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2482 1.9386 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8228 -3.1407 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1034 -1.0247 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -3.2008 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 -1.8473 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 -2.6368 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2588 -1.2352 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4404 -2.8199 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 -2.2917 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 0.8162 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9579 -2.5711 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 -0.3525 -2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5520 2.3790 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1155 2.6234 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 2.7118 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8413 3.0092 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7935 -1.2634 1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5859 1.1879 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 1.3848 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 0.8495 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 0.2628 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 18 2 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 12 2 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 15 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 16 1 0 0 0 0 12 45 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 29 1 0 0 0 0 22 55 1 0 0 0 0 23 27 1 0 0 0 0 23 56 1 0 0 0 0 24 30 2 0 0 0 0 24 57 1 0 0 0 0 25 28 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 2 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 29 31 2 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 M CHG 1 2 1 M END > 60062861 > 0.8 > 5 72 46 22 86 75 160 23 109 15 115 2 173 142 39 132 7 116 37 136 167 119 155 11 163 26 134 170 50 73 9 52 71 31 165 4 34 138 61 51 171 35 147 85 146 153 91 8 97 29 127 12 90 6 87 16 58 174 89 17 98 105 25 10 139 168 143 32 125 19 166 151 111 122 130 93 68 154 81 169 175 24 45 141 57 88 20 103 162 114 40 172 18 56 13 76 102 161 129 42 1 30 131 107 133 135 108 60 104 44 128 140 77 70 148 100 3 164 49 94 120 149 101 14 48 55 21 106 67 126 54 156 177 92 27 33 74 158 66 80 41 118 150 36 117 176 43 124 28 112 152 47 64 59 123 63 110 62 137 38 79 96 65 53 95 82 144 69 157 84 121 145 78 99 113 83 159 > 41 1 -0.84 10 -0.15 11 0.37 12 -0.15 13 0.2 14 -0.29 15 -0.15 16 -0.15 17 -0.14 18 0.32 19 0.3 2 -0.04 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 0.35 27 -0.15 28 -0.15 29 -0.15 3 0.14 30 -0.15 31 -0.15 4 0.37 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.14 55 0.15 56 0.15 57 0.15 58 0.15 6 0.1 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 0.14 > 5.8 > 7 1 1 cation 3 13 20 21 hydrophobe 3 3 8 9 hydrophobe 5 1 3 4 5 6 rings 5 2 13 17 18 19 rings 6 17 19 23 25 27 28 rings 6 5 6 10 12 15 16 rings > 31 > 0 > 1 > 3 > 0 > 0 > 1 > 1 > 03947C8D00000005 > 112.809 > 35.7 > 10 15 17489588965435255645 10299344 5 18259707800324151773 10625338 86 15626507172571396393 10677351 14 17822295690811156668 11103572 95 18267306435126925367 11135926 11 17894623730613600299 11181472 205 9439139662045616116 11386260 185 12396306959023535726 11607047 141 14620518879944280326 11991303 11 13551483600111151641 12643181 29 17749391503459741827 13692114 37 18113337527297151258 13811026 1 18408605872454989539 13885169 127 18409450259295048157 13947934 56 18333730205326683749 14118638 360 15068889837860576281 14150022 121 17203053998108074017 14394314 77 18335703785168782369 14400156 96 17750237071125994764 15183329 4 15213018262671885697 15247644 1 16660363688583575323 15352257 5 18335139786630800362 15392192 104 15267341833929419573 15419008 91 18336250276290976956 15510794 2 18343584010193997566 15690457 1 17894909633469075344 1754908 1 18343019986593763016 1754911 235 9799692593210309011 19315958 150 17632860819972587310 2026 5 17603579699399954578 21095123 293 13830135000659394250 21130935 74 18270123404970221574 212700 22 18408040732649229971 21792965 169 12324527472675945510 21895431 317 17385710375772255634 22002106 203 18197775704142690567 23576562 1 9006474101823160827 24204213 200 15841557314490003558 3178227 256 17489587879067063824 335507 130 18272086119404450004 3383291 50 18260272984030703075 3711267 37 14189577450686281074 397830 11 18343584027537793556 44389302 135 18335413518658027914 504579 68 11602537615655285388 5758199 1 13470691438562739421 59682541 35 18131628997871431576 6126387 218 18341895174189352153 68570916 9 18339643459299541300 9831232 110 18337678499366946894 99344 41 18409167688363205299 9953998 17 18343018874498244461 9980921 7 12391525153654243811 > 628 35.7 2.46 1.17 0.7 0.05 -0.23 -9.08 11.78 -1.44 0.13 1.43 -0.25 0.87 > 1350.077 > 351.7 > 2 5 10 $$$$