463904 -OEChem-10101916043D 48 49 0 0 0 0 0 0 0999 V2000 -5.1797 -2.4232 0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8849 0.3459 1.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4838 -0.9822 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1889 -1.6436 -0.4357 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 2.8623 -0.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7851 0.8527 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 0.4686 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 -1.1079 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8697 0.0524 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8578 -0.4847 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 0.7594 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2607 -0.3852 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 -0.9454 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9244 1.5842 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7776 -0.5291 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1708 0.9608 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 -1.2360 -1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 1.5112 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 1.2055 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 0.8651 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 0.7919 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0294 1.6398 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3205 -2.7214 1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 1.3790 2.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6156 -0.1732 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.6468 -1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 -1.0747 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 1.5432 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8694 2.6332 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -0.7749 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0254 1.5837 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 -1.9938 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 2.5977 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 2.1696 0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 -0.2133 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -0.1809 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4554 -2.3533 2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2409 -2.2820 2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3743 -3.8076 2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8412 1.1130 3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4812 2.3468 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 1.4781 3.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5865 0.1763 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5023 -0.8084 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7345 0.6490 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2582 -3.1004 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5368 -3.4478 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1812 -2.2153 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 23 1 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 26 1 0 0 0 0 5 22 2 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 3 0 0 0 18 33 1 0 0 0 0 19 21 2 3 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 463904 > 0.8 > 22 77 13 61 105 14 79 52 12 85 102 68 11 96 24 3 89 8 55 107 109 5 53 4 91 43 39 75 15 70 1 94 10 98 2 104 18 9 42 65 56 7 45 41 66 16 103 33 38 54 21 60 47 100 101 25 6 72 73 27 64 35 99 23 40 69 81 92 62 76 19 36 93 87 71 84 57 44 17 32 74 86 28 59 29 34 82 78 58 88 67 95 49 20 31 63 48 106 37 50 83 30 26 80 97 51 108 90 46 > 36 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.18 19 -0.18 2 -0.36 20 -0.14 21 -0.14 22 0.54 23 0.28 24 0.28 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.57 6 0.03 7 0.03 8 0.08 9 0.08 > 8 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > 26 > 0 > 0 > 0 > 2 > 0 > 1 > 1 > 0007142000000016 > 114.9085 > 35.533 > 10 15 18201993361467517640 10369192 42 10665220455021331793 10391435 84 18335977670499827075 11524674 6 18060419132211094111 117089 54 17483406223381865382 11761917 87 16772689715300210030 11991303 11 13479423798539167929 12342043 65 18058169424251833260 12516196 113 18343299266768818945 12596602 18 17560803212574412498 12643181 29 18113896096446752979 12758862 56 18186522133775321937 13668630 136 18334013873944635557 13685833 64 18412826884672267957 13782708 43 18272090432073873982 13885169 127 18340486678182645717 14068700 675 17603304834652381740 14251764 18 14476956800885971601 14420673 8 18334582347959254791 14461889 52 18412819205776833448 15119646 104 16226037852316629136 15183329 4 15936413329505977814 15352257 5 18409451353847141878 15392192 104 15339117987171338748 15419008 91 18264468668330191876 15475509 35 18118109296567160042 15510794 2 18341327821493350284 15510800 12 18336558169927535559 15716309 27 17704068495452798645 1754911 235 11025793220265993011 18335252 98 18342737421550089240 18643901 69 18113622257721162021 2026 5 18342176631533351343 20281389 69 10952055536966857165 21130935 74 18131633357052409286 21136928 126 14889070951990480592 21267235 1 18410296891178896565 21424621 283 11167936948984830764 21623969 137 17846501413473814318 22224240 67 17203606008346586549 23081809 10 15792011130657863580 23559900 14 18189615128767184989 3004659 81 17822296786212316028 3383291 50 18334859454949516459 397830 11 18341042025621862632 4073 2 18410016515623889376 5104073 3 17916585332948702728 559249 180 18261109678356668741 5718773 13 18267303321808723519 5758199 1 11887955458464957925 59682541 52 13117995570862620048 > 505.72 26.88 2.48 1.37 3.11 0.95 0.79 12.63 2.89 0.07 0.18 -2.28 0.34 4.6 > 1066.555 > 285.3 > 2 5 10 $$$$