57398409 -OEChem-04192421513D 72 76 0 0 0 0 0 0 0999 V2000 -9.1043 -0.0507 -0.4733 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2986 0.4893 -0.4725 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4817 -1.2038 1.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7074 1.1948 -0.5512 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 -0.8687 0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1921 -0.6429 -0.2301 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4092 -0.6610 0.1567 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7768 -2.3321 0.1523 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5729 1.9544 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3435 3.1858 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7951 2.3448 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4241 4.2524 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8747 3.4138 1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 4.6351 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 -0.1136 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 -0.4602 -1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 -1.2321 1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0803 -1.1692 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 0.1880 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6901 -1.6794 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -0.9424 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 -1.0917 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0471 -1.9997 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4786 -1.2173 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 -0.7423 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9139 -1.2921 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9868 -0.8170 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4250 -0.0160 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 -0.5163 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2418 -2.7688 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 0.7109 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5450 -0.7497 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4399 -2.1726 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0633 1.8565 -1.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4334 -0.5700 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0438 1.0838 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 1.3822 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 2.8946 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 3.6283 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 2.7341 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 1.4698 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1525 5.1435 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 3.8991 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8557 2.9943 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 3.7182 2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 5.1410 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 5.3508 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4854 1.7671 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4786 -1.3395 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7273 0.2692 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3126 -0.3672 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7802 -2.0568 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 0.4364 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4299 1.1232 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 -1.9299 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 -2.5802 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 -1.3944 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 -0.5122 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4135 -1.5106 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 -0.6592 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4422 1.0464 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1724 -3.8295 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3510 -2.7558 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1333 2.0874 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7808 1.6103 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5079 2.7636 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4868 -0.3592 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 -1.0024 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4464 -1.3530 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0458 1.5256 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0527 0.2433 1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3302 1.8191 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 29 1 0 0 0 0 2 31 1 0 0 0 0 3 29 2 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 48 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 21 1 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 6 28 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 29 1 0 0 0 0 8 18 1 0 0 0 0 8 23 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 25 27 2 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 32 2 0 0 0 0 28 61 1 0 0 0 0 30 33 2 0 0 0 0 30 62 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 32 33 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 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 57398409 > 1.2 > 1 26 15 31 29 13 55 46 43 64 4 22 75 20 74 10 69 59 73 32 66 8 58 44 23 51 52 11 38 7 14 27 57 41 54 5 24 72 12 9 53 21 16 3 36 48 19 70 65 17 62 42 71 49 37 68 39 2 56 67 6 28 63 61 18 45 40 60 34 30 33 50 25 35 47 > 36 1 -0.14 15 -0.07 16 0.37 17 0.37 18 0.17 19 0.3 2 -0.43 20 0.3 21 0.1 22 0.05 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.18 29 0.78 3 -0.57 30 -0.11 31 0.28 32 0.14 33 -0.15 4 -0.85 48 0.4 5 -0.84 57 0.15 58 0.15 59 0.15 6 0.33 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.66 8 -0.57 9 0.37 > 9.4 > 11 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 3 6 8 23 cation 4 31 34 35 36 hydrophobe 5 6 8 15 18 23 rings 6 21 22 24 25 26 27 rings 6 5 7 16 17 19 20 rings 6 6 23 28 30 32 33 rings 6 9 10 11 12 13 14 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036BD48900000001 > 102.4094 > 55.938 > 10050765 1 18194965132349893710 10076449 9 18131350834683894891 10290309 65 17703510974185786838 10369192 42 17060341812005417565 10391435 84 11530485549894479860 10580692 12 18409449156079290254 10595046 47 18333729087954711418 11007060 377 16950282884435638674 11315181 36 18260548940016252579 11477941 20 18271515472870050205 12082328 90 18272089366747865806 12089408 11 18259699016842536802 12107183 9 17613426745144402266 12107698 1 18410009957182532465 12664476 115 17917988395822065512 12758862 11 18272369832354930666 12758862 56 9583515408897835790 12788726 201 18335414626896155523 13560911 43 18408602582721531480 13726171 33 18128259995381025313 13947934 56 18263073345551300842 14068700 675 18334294297340226077 14118638 360 18408884001989994642 14150022 121 18343303643846785609 14512766 119 18267307521701423684 14856354 85 18339924917402688535 15183329 4 18113338609802202952 15328684 2 17969206872922386296 15347591 1 18268148643864787214 15419008 47 17917706915975641336 15461852 350 18409453587788993246 15604295 49 18201713016832740520 15840311 113 18113621227546085732 16087824 20 18337952274538621933 16992752 21 18411140259905542165 17686467 74 18338514243656424809 20721686 56 18263645228741441753 21779490 94 17631717405400557040 21792961 116 17561085770300060770 21927370 108 18335718165019353075 249057 25 17967825941946453348 283562 15 18338234852857229851 3418910 222 18408611370055807340 4173938 188 16153997953185180513 4197921 191 18334572409077975538 58083652 198 16081377375778429508 59521270 166 10591776375961357291 6057620 51 18259982695142654490 6523845 18 16559029393900120934 6673363 416 18339929315701971748 9831232 110 18127132971327498230 > 706.09 29.32 3.91 1.24 53.42 5.94 0.16 -2.14 -3.41 -8.01 0.49 0.89 0.4 -1.41 > 1509.122 > 393.5 > 2 5 10 $$$$