24792607 -OEChem-05082409563D 54 58 0 1 0 0 0 0 0999 V2000 -4.9242 -3.5014 0.9959 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 2.5648 1.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 2.6814 0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 1.1010 -0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 -1.4547 -1.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 0.5694 -1.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 1.8009 1.2204 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 0.4806 -0.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 1.9541 -1.0552 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0241 2.4822 -0.4389 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1499 1.6269 -1.0821 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4614 0.3132 -1.5632 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2254 2.2833 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 1.7731 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 1.4834 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 2.6737 -2.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -0.2813 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 -0.9712 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1312 1.6203 2.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 -0.0057 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -1.4563 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -1.6702 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 0.2434 3.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 -2.6403 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -2.8541 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4708 -1.3584 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3797 0.8730 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 -3.3392 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7158 -1.8324 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6247 0.3989 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 -4.6045 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7926 -0.9538 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 3.5505 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6093 2.1585 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 0.2544 -2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 2.6378 -3.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 3.7258 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4608 2.2246 -2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 2.3808 3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2124 1.7655 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7261 -0.9210 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4224 -1.3001 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 0.0477 3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 -0.5328 2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 0.1529 4.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 -3.0027 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3011 -3.3880 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 -2.0575 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 1.9253 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4653 1.0815 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 -4.3854 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -5.1381 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -5.2832 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7690 -1.3092 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 18 1 0 0 0 0 12 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 24792607 > 0.8 > 1 5 4 7 3 8 9 2 6 > 38 1 -0.18 10 0.06 11 0.06 12 0.44 13 0.57 14 0.57 15 0.57 17 0.69 18 -0.14 19 0.3 2 -0.57 20 0.12 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 0.18 3 -0.57 30 -0.15 31 0.14 32 -0.15 4 -0.57 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 54 0.15 6 -0.66 7 -0.42 8 -0.24 9 0.36 > 3.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 6 8 9 14 17 rings 5 6 9 10 11 12 rings 5 7 10 11 13 15 rings 6 18 21 22 24 25 28 rings 6 20 26 27 29 30 32 rings > 32 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A4E1F00000001 > 105.4609 > 46.375 > 11578080 2 17971183730331005268 11796584 16 17458626774459314779 12293681 25 18043504184624430405 12422481 6 18197473251801167618 13140716 1 17981601877233015141 13533116 47 18341617027754409891 13583140 156 18130226086007466581 13631057 29 18119823413187347742 14178342 30 17982162632663857311 14790565 3 17976551828996092588 15163728 17 11166783616990064546 15420108 30 17559941281526737926 15475509 84 17986118409233839113 15664445 248 17676777551504817668 17349148 13 17971187278131674607 1813 80 17313107466811050117 20028762 73 17764312034440239559 20691752 17 17677064438029323417 20739085 24 17971755720710568917 20775530 9 18337675191825604743 21033648 29 17775005734766770209 21421861 104 18335420162085340425 21860390 5 8574442992982689170 23419403 2 18053924191833452748 23559900 14 18335424552095739965 3421961 26 18408889503421114175 5104073 3 18200893824623761363 5265222 85 17978518855904851444 6823239 73 18408326566252283610 7288768 16 16696642246398304672 > 621.99 9.7 4.63 2.05 14.32 3.83 0.93 6.85 3.12 -2.97 0.46 -2.07 -0.95 1.68 > 1375.741 > 337.4 > 2 5 10 $$$$