60187465 -OEChem-04232416303D 66 70 0 1 0 0 0 0 0999 V2000 -3.3588 -0.1473 -2.3553 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -1.7711 2.8296 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 3.1694 -1.7977 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2643 -4.9036 -0.9345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 2.2406 -0.0957 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 1.2386 0.9795 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.5511 -2.2417 0.5701 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 1.2436 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 1.9411 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 1.7494 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 1.8451 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 -0.3055 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -0.8993 0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 -0.2249 1.2266 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4319 -1.2995 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 -2.5143 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2921 1.5842 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 2.8034 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 -0.4912 2.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 -1.3191 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 -3.2475 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 2.9432 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3223 -3.7395 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7702 1.3949 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 -2.5381 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 -3.7291 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7801 3.5757 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 0.5257 -1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6824 2.0906 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9469 3.7983 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5977 0.3520 -1.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0525 1.9170 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5102 1.0477 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 -6.0889 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 1.3029 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 2.8461 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 2.5578 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 0.9898 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 1.7115 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6343 2.9327 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 -0.6505 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 2.6466 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 1.0288 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 0.2294 3.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -0.4522 3.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 -0.4052 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5109 -3.7477 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5726 -2.7955 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 -3.9703 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8410 1.9517 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 3.5641 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 -4.6385 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 -2.5463 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9609 -1.9284 3.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1173 2.9418 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5007 4.5425 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3414 2.7755 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2856 2.8505 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7894 4.2524 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6607 4.4653 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9536 -0.3250 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7628 2.4595 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5768 0.9126 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 -6.9252 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -6.0696 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 -6.2841 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 2 54 1 0 0 0 0 3 18 2 0 0 0 0 4 26 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 2 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 27 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 2 0 0 0 0 23 52 1 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 30 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 60187465 > 1 > 1 30 28 23 33 20 11 12 46 34 41 25 49 43 3 18 32 16 39 14 15 19 47 40 29 13 35 48 37 21 50 24 44 4 38 27 8 2 22 10 36 7 31 5 42 26 45 6 17 9 51 > 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 -0.15 17 0.41 18 0.57 19 0.28 2 -0.68 20 -0.15 21 0.26 22 0.06 23 -0.15 24 -0.14 25 -0.15 26 0.08 28 0.19 29 -0.15 3 -0.57 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.36 46 0.15 5 -0.51 52 0.15 53 0.15 54 0.4 57 0.15 6 -0.81 61 0.15 62 0.15 63 0.15 7 0.05 8 0.16 9 0.22 > 8.2 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 6 cation 1 7 cation 4 5 8 9 10 rings 5 7 12 13 15 16 rings 6 15 16 20 23 25 26 rings 6 24 28 29 31 32 33 rings 6 6 8 11 12 13 14 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396634900000001 > 90.9951 > 61.075 > 10290309 65 18267883846725699534 10305334 12 17531513395679800520 105312 117 18262798613283192652 10930396 42 17973977615595407026 11045515 52 17761212111528236804 11135609 187 18341044194121762032 11477941 20 17549544007970892966 11578080 2 17896340119334304319 11763715 3 16987718978770236674 12597179 24 18260265291094922225 13149001 5 18042137457464619531 13540713 4 18115045055621389243 14068700 675 17770495335720723842 14713325 29 17972314290086841995 15324884 4 17750821911993920987 15361156 5 17043479448469717838 15439362 3 18338232670017259557 15775530 1 18115046172080855387 167882 2 18410856534123381864 19319366 153 18272080621550964213 20554085 129 18058714919063233160 20775438 99 18267562716126703983 21033648 144 18041267850724785541 22182313 1 18114764697225424881 23559900 14 18337957779330681618 25223398 141 17974285735647088776 4015057 19 18119262661581578347 4017518 198 18340771542241409644 4409770 3 17905886229795165794 4516262 110 18411411818183601373 45266715 3 18272097110790406292 46194498 28 18262223418868296525 504843 32 18117274981171702194 5080951 261 17414437509201904468 5085150 59 18267572693298107624 6669772 16 18411419526773138990 6691757 9 18128256895348469792 6898599 12 17831303070919487844 70251023 43 18196931076804912537 9981440 41 18265331879404162608 > 659.88 12.29 6.77 1.77 5.04 8.7 0.6 -14.57 -4.44 -13.6 -1.68 1.96 0.15 1.68 > 1434.072 > 365.4 > 2 5 10 $$$$