20801135 -OEChem-04252402243D 64 68 0 0 0 0 0 0 0999 V2000 -4.0041 6.4273 -1.2997 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 5.0204 -0.6476 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -1.4923 2.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4787 0.4710 -1.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 3.3932 0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -2.9397 -0.4694 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8151 -2.5699 0.9063 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 -0.6425 0.9189 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 2.5418 0.5865 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 -2.8574 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 -1.7118 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -4.1682 1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6106 -1.6559 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2266 -4.0301 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 -2.8544 -1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1048 -2.1299 -1.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7873 -2.1396 -2.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2124 -1.8877 1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 -1.7007 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 -0.7652 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 -2.5239 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 -1.9447 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 0.4486 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 0.0694 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 -2.3117 -1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 1.5625 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3894 -0.3147 -1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -1.4865 -1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 1.7409 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2351 2.9056 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4572 3.5594 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6010 1.6569 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7265 3.1557 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 4.0577 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1796 5.1165 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 -2.9677 2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6106 -0.7501 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9146 -1.8494 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 -4.9674 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4889 -4.4769 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 -1.3616 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3486 -0.8472 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 -4.9803 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 -3.8972 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9600 -3.8623 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 -2.8300 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5857 -2.1656 -2.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7859 -2.6090 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0141 -1.0740 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 -2.2593 -3.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 -2.5546 -2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 -1.0573 -2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 -3.4491 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 0.0962 2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 0.8030 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5526 0.9691 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 -3.2222 -2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9485 -1.7699 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 1.1099 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 2.3537 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7145 1.4284 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5214 2.1584 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9501 2.2594 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7867 3.9302 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 31 1 0 0 0 0 2 35 1 0 0 0 0 3 18 2 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 46 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 9 26 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 27 2 0 0 0 0 24 56 1 0 0 0 0 25 28 2 0 0 0 0 25 57 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 31 33 2 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 M END > 20801135 > 1.2 > 1 63 89 84 45 43 28 11 91 40 95 97 16 60 14 59 9 20 90 47 26 22 93 86 6 83 42 29 51 71 52 23 67 38 68 73 61 81 37 49 30 55 77 64 36 98 66 8 44 41 39 99 78 62 70 65 75 76 50 92 4 80 24 17 56 85 18 94 87 19 10 53 69 34 48 2 46 15 35 82 88 33 74 58 21 57 54 27 7 13 79 32 72 31 3 96 5 25 12 > 38 1 -0.12 10 0.3 13 0.27 14 0.27 15 0.27 18 0.71 19 -0.24 2 -0.08 20 -0.15 21 -0.15 23 0.44 24 -0.15 25 -0.15 26 0.11 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 0.14 31 0.04 32 0.28 33 -0.15 34 -0.15 35 0.16 4 -0.36 46 0.37 5 -0.02 53 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 63 0.15 64 0.15 7 -0.73 8 0.05 9 -0.41 > 9.2 > 12 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 cation 1 9 acceptor 3 15 16 17 hydrophobe 5 2 31 33 34 35 rings 5 5 9 26 29 30 rings 5 8 19 20 21 22 rings 6 20 22 24 25 27 28 rings 6 6 10 11 12 13 14 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 013D666F00000001 > 59.5114 > 60.989 > 10462674 296 18126564763610562151 10815517 723 18343033189993215521 11093857 51 17331097414034707937 11386260 185 18051682546082396503 11621639 254 17973480790610185188 12788726 201 18335132086102962219 13150687 139 17614859413717952830 13165053 182 17677911199580337052 14040222 75 17760045852093957913 14114211 80 17696482780434748625 14289585 56 18201717396485806326 14681490 219 18340766052175972143 15264996 19 18265610988640299533 15276724 80 18267319654735530083 15444296 8 18273216413015312533 15484559 13 17179129509243762193 16993438 75 18271244915393893775 19319366 153 17618210720167913077 20775438 99 18055618531093996182 21304303 94 17550102563385980670 21344244 181 17553776061862519919 21857420 4 18192139610873140981 21860390 5 17979059810902923223 354706 132 18262246526024691756 4066623 53 18338508750445942173 4353968 344 18339940290149944276 437795 70 18342736317442729623 46194498 28 17762054737131764267 5081480 168 18125741207604956247 > 688.47 12.4 8.75 2.07 11.37 9.62 -0.25 -0.11 -9.45 -17.36 -1.91 -0.49 -1.58 0.08 > 1471.016 > 388.2 > 2 5 10 $$$$