60157296 -OEChem-04242422223D 88 94 0 1 0 0 0 0 0999 V2000 4.0570 -2.0008 1.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 2.0855 1.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 2.8679 -0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 -2.5661 1.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -1.7007 -0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 3.7535 -1.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1335 0.7857 -0.2654 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 1.4422 -0.2108 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5515 0.5126 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0624 0.3027 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5654 -1.6139 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8797 -1.0414 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8608 1.2611 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3678 -0.6502 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6810 -0.0795 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8532 -0.8457 -1.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1660 -0.2760 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6764 -2.1831 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3709 1.4588 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 1.1603 0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 0.2732 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 1.0147 1.4511 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0562 -0.6289 1.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1170 0.1225 2.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 -1.3485 2.0321 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6736 0.3204 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7799 -1.0769 0.2900 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3603 -1.8634 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 1.8600 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9354 0.0722 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 -3.0691 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 -2.5035 -1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 -1.6776 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2676 -3.9394 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 -3.5667 -2.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -2.4144 3.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 2.2822 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 3.3582 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 -3.6181 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 4.0624 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5198 4.9473 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0886 4.7206 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9822 0.8449 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4234 -2.4319 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9605 -1.4530 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0156 2.0963 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7955 1.6966 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2670 -0.2598 -2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4571 -1.2232 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7748 -0.6281 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8077 0.7249 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7131 -1.5263 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7934 -0.4473 -2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3311 0.5324 1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0314 -0.9465 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5155 -2.8873 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7697 -2.7476 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2522 1.8611 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 2.3130 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 0.0536 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 -0.5619 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 -0.1376 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 1.7285 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7263 0.7653 2.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 -0.5487 2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7585 -0.6113 2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6003 -0.6704 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 -1.2075 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4582 0.7337 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1761 -2.7814 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6933 -3.6394 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 -2.9995 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8062 -1.7868 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 -5.0038 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1923 -3.7307 -2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3974 -3.1618 -3.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -4.4351 -2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5187 -2.6432 3.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 -2.0952 3.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 -3.3755 2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 2.7791 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 1.6709 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -4.2574 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 -4.2193 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -3.2020 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 3.9585 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 5.6609 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9358 5.1419 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 27 1 0 0 0 0 2 20 2 0 0 0 0 3 29 2 0 0 0 0 4 33 1 0 0 0 0 4 39 1 0 0 0 0 5 33 2 0 0 0 0 6 38 1 0 0 0 0 6 42 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 60 1 0 0 0 0 8 26 1 0 0 0 0 8 29 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 44 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 22 63 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 33 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 36 1 0 0 0 0 25 66 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 28 68 1 0 0 0 0 30 69 1 0 0 0 0 31 34 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 35 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 34 35 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 38 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 38 40 2 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 40 41 1 0 0 0 0 40 86 1 0 0 0 0 41 42 2 0 0 0 0 41 87 1 0 0 0 0 42 88 1 0 0 0 0 M END > 60157296 > 1.4 > 19 69 5 65 58 102 90 112 63 12 7 59 68 54 99 34 37 40 27 97 87 25 94 8 9 89 103 21 74 43 55 108 95 83 56 57 96 88 23 52 107 33 26 67 61 62 28 84 2 91 14 77 11 3 30 73 79 70 31 106 32 20 85 4 101 110 76 81 78 109 72 93 35 24 82 1 18 75 98 10 111 46 47 86 49 50 17 22 80 42 53 38 92 41 66 13 29 16 48 60 39 51 36 64 45 100 44 15 6 105 71 104 > 30 1 -0.56 19 0.3 2 -0.57 20 0.57 21 0.06 22 0.06 23 0.2 25 0.28 26 -0.03 27 0.42 29 0.57 3 -0.57 30 -0.29 33 0.66 37 0.48 38 -0.04 39 0.28 4 -0.43 40 -0.15 41 -0.15 42 -0.01 5 -0.57 6 -0.28 60 0.37 69 0.15 7 -0.73 8 -0.47 86 0.15 87 0.15 88 0.15 > 13.4 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 28 31 32 34 35 rings 5 6 38 40 41 42 rings 6 1 23 25 26 27 30 rings 6 10 11 12 16 17 18 rings 6 8 22 23 24 26 29 rings 6 9 10 11 13 14 16 rings 6 9 10 12 13 15 17 rings 6 9 11 12 14 15 18 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395ED7000000013 > 104.1326 > 83.592 > 10169797 241 18187359921983481249 11227688 84 18047203946520548755 11297010 23 18337399365643927860 11377469 6 18200026218784558793 11607047 74 18059283375275263544 11621639 148 18342449341282552832 12166972 35 18271807878416644368 12522641 126 18343302599942476900 12522641 33 18115866472153935196 131258 43 17988097591195106980 13150687 139 18265624345761762156 13540713 4 17823717427996392688 1361 4 18267584788010681927 13692114 37 18197771314485166552 13782708 43 17416966127889678742 14068700 675 18128257788210621440 15001296 14 18334848459490015363 15082195 135 18341055189817437472 15444296 7 18060129956030766238 19303781 99 18271233920383604790 20587220 46 17203611505931456846 20775438 99 18339359794321922126 23522609 53 17844834610277572585 255183 451 18342181016852741772 3004659 81 18411410697021881227 3918712 181 12179837287479941303 4073 2 17896035606986571825 44317340 157 18411980299706337173 44880168 125 17774991359532323359 45266715 3 18337684121896407564 46194498 28 18408036303740960508 6004065 56 18410858733911301052 6669772 16 18041554870619962792 6700243 42 17695916532014678046 70251023 43 18340209592293213888 9962374 69 18272077314378764382 > 819.16 21.49 5.69 2.07 44.45 4.27 -0.4 -7.77 9.54 -15.25 1.89 -1.44 -1.47 0.45 > 1786.723 > 435.1 > 2 5 10 $$$$