20801201 -OEChem-04262400543D 72 76 0 0 0 0 0 0 0999 V2000 -0.6255 8.1332 -2.0853 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1824 5.6203 -0.6046 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 -1.1794 2.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 3.0270 0.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 -1.5427 -1.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 -3.7328 -1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6352 -2.0368 -1.2996 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 -2.1437 0.9469 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5211 -0.6943 1.8423 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 1.8433 1.6779 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 -2.2315 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8671 -0.9561 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 -3.4494 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9858 -0.8475 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8839 -3.2576 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7881 -1.8954 -2.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5074 -3.1199 -3.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 -0.6150 -3.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 -1.6080 1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 -1.6178 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 -0.9856 1.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2133 -2.5230 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -2.1356 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 0.4275 2.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9726 -0.3258 1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 -2.6547 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 1.6332 1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 -2.0053 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 -0.8588 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 2.6412 1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0787 -2.5350 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2173 3.4925 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 4.6893 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1331 -1.9396 -1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 5.2494 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5543 -0.8191 -2.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2266 -2.2826 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 6.4590 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 6.7771 -1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 -2.3498 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 -0.0683 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8751 -0.9557 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7622 -3.6238 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1692 -4.3485 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 -0.6876 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5748 0.0585 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3981 -4.1552 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8893 -3.2450 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8069 -1.8314 -3.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 -2.4354 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4066 -3.3647 -2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 -4.0035 -3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8296 -2.9370 -4.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4626 -0.5165 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 0.2836 -2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8574 -0.6132 -4.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 -3.3796 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 0.1593 3.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 0.6451 3.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0957 0.5642 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 -3.5472 -0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 -0.3553 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 2.7264 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 -2.8191 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4498 -1.0887 -3.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7481 -0.5898 -3.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7555 0.1023 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4408 -1.4283 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9142 -3.1044 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1508 -2.5764 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 4.8279 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0868 7.0608 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 33 1 0 0 0 0 2 39 1 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 31 1 0 0 0 0 5 34 1 0 0 0 0 6 31 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 8 50 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 24 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 29 2 0 0 0 0 25 60 1 0 0 0 0 26 28 2 0 0 0 0 26 61 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 62 1 0 0 0 0 30 32 2 0 0 0 0 30 63 1 0 0 0 0 32 33 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 64 1 0 0 0 0 35 38 1 0 0 0 0 35 71 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 39 2 0 0 0 0 38 72 1 0 0 0 0 M END > 20801201 > 1.2 > 11 48 21 18 24 60 43 5 70 72 53 30 15 38 54 73 20 69 25 65 22 19 49 56 61 28 63 39 17 74 9 46 41 36 64 71 33 52 27 40 10 50 47 57 32 68 44 23 67 45 55 2 75 31 6 1 34 58 42 29 8 16 35 59 66 14 26 13 12 3 51 37 7 62 4 > 40 1 -0.12 10 -0.41 11 0.3 14 0.27 15 0.27 16 0.27 19 0.71 2 -0.08 20 -0.24 21 -0.15 22 -0.15 24 0.44 25 -0.15 26 -0.15 27 0.11 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.63 32 0.14 33 0.04 34 0.28 35 -0.15 38 -0.15 39 0.16 4 -0.02 5 -0.43 50 0.37 57 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.81 71 0.15 72 0.15 8 -0.73 9 0.05 > 11.2 > 13 1 10 acceptor 1 3 acceptor 1 6 acceptor 1 7 cation 1 8 donor 1 9 cation 3 16 17 18 hydrophobe 3 34 36 37 hydrophobe 5 2 33 35 38 39 rings 5 4 10 27 30 32 rings 5 9 20 21 22 23 rings 6 21 23 25 26 28 29 rings 6 7 11 12 13 14 15 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 013D66B10000000B > 59.415 > 66.064 > 10556698 54 17682353145705800429 10985338 8 14852698385408581515 11093857 51 17694494149787619752 11297750 10 17319326454327419386 11477941 20 18339091410484300198 11497681 19 17131833196806397442 11505856 67 17973172737990749900 12173638 102 17200262256142506262 13008946 335 8070029999252641711 13008946 62 17330290367920947916 14020679 6 11819286584643535014 14556957 393 18190204350618234086 15064981 113 16969134328705460077 15198563 99 18337678512056832028 15705408 1 18339072821496896877 15803439 3 16972805014088430383 21365058 113 18339639044484279759 21641784 216 18267045911164117334 23576562 1 18339357591478758359 24771750 20 17399244534511841168 4066623 53 18193810731324164673 4353968 344 18267591209367169422 4394409 98 17471029428809241572 4408954 64 11092734833264849564 4616759 239 8859801342079405486 46194498 28 18047741891944623059 46939830 39 18201714093660983655 6691757 9 9583226198822181146 > 764.92 16.13 10.97 3.05 10.53 36.17 -1.19 -29.47 -19.16 0.22 -6.64 -2.7 -1.17 0.25 > 1626.257 > 432.7 > 2 5 10 $$$$