1217390 -OEChem-03282411393D 49 53 0 0 0 0 0 0 0999 V2000 -10.5579 -1.7836 -0.1473 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 -0.8626 -1.4264 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 2.4869 0.8327 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 0.9555 0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9563 3.2548 0.1259 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9084 -1.4923 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 0.5774 -0.4045 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0287 -2.5682 0.6469 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 1.0710 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 2.0791 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 -0.0799 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 0.1064 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 1.7714 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2386 -1.0289 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 1.0766 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 3.1483 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 2.1490 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3112 0.2528 -1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4597 -1.6550 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 3.1761 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6177 -1.3823 1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 -0.3599 -2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0762 -1.3035 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 2.2068 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 -2.3229 2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 -2.8814 1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2772 0.8801 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7199 -0.5695 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1797 -0.8726 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0724 0.1754 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5798 -2.1897 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4377 -0.1087 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9450 -2.4736 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8740 -1.4331 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6831 0.2784 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 3.9377 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8818 0.9857 -2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 4.0060 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -0.9390 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0191 -0.1063 -3.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0194 -1.7691 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7354 -2.6080 3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9002 -3.6222 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 1.3600 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 1.3784 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7776 1.2182 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8732 -3.0139 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1507 0.7119 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2706 -3.5104 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 24 2 0 0 0 0 6 28 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 8 26 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 20 38 1 0 0 0 0 21 25 2 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 46 1 0 0 0 0 31 33 2 0 0 0 0 31 47 1 0 0 0 0 32 34 2 0 0 0 0 32 48 1 0 0 0 0 33 34 1 0 0 0 0 33 49 1 0 0 0 0 M END > 1217390 > 1 > 1 113 40 125 86 117 8 21 123 78 70 68 127 121 41 28 126 99 114 93 122 91 75 22 31 16 54 60 56 29 90 74 52 32 66 55 36 67 87 64 85 58 105 14 115 12 24 34 30 116 44 48 103 39 83 61 11 51 15 106 80 53 10 104 111 50 92 7 38 71 69 77 118 20 19 47 2 101 73 25 65 37 109 17 108 88 9 49 100 57 82 13 102 42 81 72 35 63 43 26 98 46 124 96 112 4 76 97 84 95 94 110 107 119 33 120 18 79 89 45 3 27 23 6 62 59 5 > 46 1 -0.18 10 0.09 11 0.12 12 0.54 13 0.54 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 0.31 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.63 25 -0.15 26 0.16 27 0.34 28 0.42 29 0.09 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.18 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.57 7 -0.24 8 -0.62 9 0.09 > 6.2 > 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 5 7 9 10 12 13 rings 6 11 14 18 19 22 23 rings 6 29 30 31 32 33 34 rings 6 8 14 19 21 25 26 rings 6 9 10 15 16 17 20 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0012936E00000001 > 125.4568 > 50.873 > 10816530 90 9799690415836417842 11297750 10 18411972573255824729 11374522 155 10231754509788826979 11475781 23 12973611036591630934 11478447 62 16444171021420428074 11607047 74 18340492266478319780 117089 54 17984994695988063966 11828042 38 16660930946531834339 11963148 33 18341329990194457302 12661589 4 18410007741665067506 12758862 65 18060418040640645354 13248334 5 18050567645160160657 13692115 27 18343585118750124081 13782708 43 18335415755707779789 14068700 675 18413393124771468521 14216079 64 18413671331651853055 14725015 67 18412541012091891563 15183329 4 18409454687179347227 15347591 1 18409726223381072128 15510800 12 18131073697191442037 15684393 108 18040718094878931079 16126227 98 8718828687558966005 16990366 60 18411132550059464217 18393751 57 11671787066150712985 19304671 126 14490481902056723806 19841028 212 18342738563710437283 20028762 73 18202285788331596358 20578428 11 18338518664222777076 20721686 146 11314612939177924566 21267235 1 18202571669649210620 21585481 104 16588300545537194493 21585483 132 17677883540439408594 21792938 131 18334566933137286851 23522609 53 18048351935682168868 23569914 152 14204730778686578914 23569943 247 18335417946927299475 23576562 1 15214159634095726103 25242607 90 18131347549329214799 3004659 81 18261111920018536301 3383291 50 18059856169262221663 406291 66 18409443670382764603 4107672 100 17749384824980886149 4258327 124 10087630538271903779 439807 62 18260548918335343351 4461854 278 17418093230376874478 44880168 125 18130776915779450207 5104073 3 18060135423155414616 5470011 282 17313111886036933439 5718773 13 18410854348032345155 57676310 82 17701242867367586376 6081469 158 18186799184871868679 6201320 221 17896862288838033731 6201460 15 17611169469480108450 6697151 62 18129358506941134781 6700243 42 17910986576833197444 6712543 237 16200429195961378247 96874 4 18188203213243266274 > 662.27 29.19 3.67 1.41 57.2 1.41 0.07 -29.79 2.91 -1.3 -1.71 -4.08 -0.64 -1.82 > 1484.853 > 350.3 > 2 5 10 $$$$