18893786 -OEChem-04242406533D 49 51 0 1 0 0 0 0 0999 V2000 -4.3164 2.0433 -0.6000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8954 0.9717 1.3234 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 4.0903 1.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 1.9218 -1.8925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 -2.5004 -0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 -2.0834 1.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7442 0.3609 -0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 -0.8187 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 3.1900 -0.1223 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2071 0.3553 0.1669 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 -2.4668 -0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7065 2.2534 0.0492 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0250 1.7237 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7654 3.3079 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 2.2565 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 3.9892 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 -0.1695 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 -1.4840 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 -2.3134 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -2.0378 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 -1.8100 -0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 -0.4809 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -3.0693 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1629 -1.7413 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -1.9742 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1559 -0.3685 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3677 -2.3995 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 -0.3119 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3539 0.3463 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5655 -1.6847 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1745 0.9040 1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 2.7063 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4937 2.1520 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 0.6362 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 5.0177 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 3.9682 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 3.5718 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -3.3544 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5344 -2.4383 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0282 -0.0398 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 -3.8054 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 -3.5799 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 -3.4627 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 0.1951 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 -3.4690 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5002 -2.2047 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0922 1.4727 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4204 1.5774 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3914 0.0992 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 20 2 0 0 0 0 7 28 1 0 0 0 0 7 31 1 0 0 0 0 8 25 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 22 2 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 27 30 2 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 18893786 > 1.6 > 1 6 39 4 3 21 85 25 47 59 72 29 31 44 14 2 18 30 33 34 12 66 17 79 65 70 84 8 36 20 5 41 27 16 50 55 57 61 83 45 38 51 22 48 86 9 80 24 28 7 10 76 71 88 13 75 35 42 49 15 52 11 19 43 23 67 63 32 73 82 87 40 26 68 78 37 53 74 60 81 54 77 69 64 58 62 56 46 > 38 1 -0.18 10 -0.62 11 -0.55 12 0.29 13 0.06 14 0.57 15 0.57 16 0.3 17 0.41 18 0.09 19 -0.15 2 -0.33 20 0.63 21 -0.15 22 0.16 23 0.34 24 0.12 25 0.57 26 -0.15 27 -0.15 28 0.08 29 0.18 3 -0.57 30 -0.15 31 0.28 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.43 6 -0.57 7 -0.36 8 -0.57 9 -0.42 > 9.6 > 10 1 10 acceptor 1 11 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 9 12 13 14 15 rings 6 10 17 18 19 21 22 rings 6 24 26 27 28 29 30 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 01204BDA00000001 > 88.8798 > 50.751 > 10006869 2 18121205498617588127 10074138 170 15881760691094121946 10483366 6 18118136981768192092 11421498 54 14707478166707871326 11513181 2 17913210046783706110 12166972 35 18130507517581194179 12422481 6 18048000182355171136 12788726 201 18190458247314609290 12925494 130 18411415074016159777 13402501 40 18335980887235282870 14020679 6 17749395888188873539 14028597 1 17677315140578079242 14849402 71 18337116768936486013 14955137 171 18411705387038559510 15001296 14 18335977674948113201 15210252 30 18040439932250147388 15274700 256 18410572870021566698 15274700 259 17533475878766569573 15420108 30 17552056821757830856 15927050 60 17908705373524884716 1601671 61 18410007728485110286 16087824 20 18339928121300058792 16760501 71 18410579492244043371 18681886 176 18342734152136303315 21033648 29 17988348347442701523 21133410 127 17682104814639376317 23559900 14 18412538830222430275 24771293 8 18128520743451674250 3014063 31 18410852127776930588 338550 245 18261957448153727461 350125 39 18408887347679425247 3680242 22 18341062890973802913 4144715 1 18190470531079954979 463206 1 18335704996164391465 508706 21 17968641771184587381 513532 50 17987808526499234902 5265222 85 17399526009747911324 5776283 40 17542805538906010468 58260988 393 15213009437099824734 6443956 14 18337109063907386756 > 593.53 14.73 4.83 1.14 14.48 3.49 -0.1 -4.72 -1.2 -1.85 -0.43 -0.41 0.49 0.56 > 1248.129 > 337.1 > 2 5 10 $$$$