16760627 -OEChem-04252411533D 73 81 0 1 0 0 0 0 0999 V2000 -0.2372 -0.7897 2.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7422 0.3887 3.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9768 -0.2940 -2.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 0.1565 -1.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 1.1191 1.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 -1.5913 0.8575 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 -1.3289 0.5523 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2822 1.9325 -2.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 0.4386 2.2313 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9024 0.1661 1.8712 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2641 -1.7664 1.5522 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1619 -1.2672 1.3813 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9519 -1.7836 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 0.8220 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0701 -0.4633 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1624 1.8471 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3141 -0.5343 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1094 2.4546 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 1.2571 3.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 -2.5683 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1892 2.9070 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 1.7674 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9664 0.5177 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 -1.9799 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 2.7492 -1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9493 3.3370 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1964 0.6114 -1.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3992 -3.9529 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 4.2465 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4222 -2.2004 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 -2.8468 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -0.5784 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0676 0.6932 2.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 4.6465 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1102 5.0995 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 -4.7614 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5103 -4.2168 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6255 -0.6438 -1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7436 -1.6077 -2.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 0.2583 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 -1.6697 -3.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8230 0.1964 -2.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9410 -0.7677 -3.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 0.9032 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 -2.7244 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 -1.9165 2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -1.1939 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -2.8049 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 0.6798 4.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 2.2006 3.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 1.4872 3.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5522 3.5635 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 3.1265 -2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 3.0241 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 -4.4032 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 4.6225 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 -2.2614 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3993 -1.8573 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 -3.2011 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4034 -2.4647 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0455 2.2858 -2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4824 1.3607 3.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 1.2239 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 -0.1946 2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 5.3164 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 6.1210 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 -5.8288 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3181 -4.8581 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 -2.3155 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5843 1.0143 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9934 -2.4203 -4.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6326 0.8988 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8425 -0.8160 -3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 33 1 0 0 0 0 3 27 2 0 0 0 0 4 32 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 32 1 0 0 0 0 8 25 1 0 0 0 0 8 27 1 0 0 0 0 8 61 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 24 1 0 0 0 0 20 28 2 0 0 0 0 21 29 2 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 31 2 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 34 1 0 0 0 0 26 54 1 0 0 0 0 28 36 1 0 0 0 0 28 55 1 0 0 0 0 29 35 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 37 1 0 0 0 0 31 60 1 0 0 0 0 32 38 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 69 1 0 0 0 0 40 42 2 0 0 0 0 40 70 1 0 0 0 0 41 43 2 0 0 0 0 41 71 1 0 0 0 0 42 43 1 0 0 0 0 42 72 1 0 0 0 0 43 73 1 0 0 0 0 M END > 16760627 > 1 > 2 27 26 23 1 19 33 12 16 30 28 21 24 10 7 32 9 14 22 15 13 6 29 25 3 18 17 8 31 20 5 11 4 > 53 1 -0.56 10 0.28 11 0.54 12 0.3 14 -0.05 15 -0.05 16 -0.01 17 -0.01 18 -0.15 2 -0.56 20 -0.15 22 -0.14 23 0.09 25 0.44 26 -0.15 27 0.54 28 -0.15 29 -0.15 3 -0.57 30 0.3 31 -0.15 32 0.54 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.09 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.04 54 0.15 55 0.15 56 0.15 6 -0.04 60 0.15 61 0.37 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.73 9 0.54 > 5.2 > 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 8 donor 5 5 14 16 18 21 rings 5 6 15 17 20 24 rings 5 8 22 23 25 27 rings 6 1 9 10 11 12 13 rings 6 14 15 16 17 22 23 rings 6 18 21 26 29 34 35 rings 6 20 24 28 31 36 37 rings 6 38 39 40 41 42 43 rings 7 1 5 6 9 11 14 15 rings > 43 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 00FFBF3300000002 > 190.5428 > 82.236 > 10032420 55 17968089892987512975 10190108 129 17909841938369007689 10305334 12 13326587206958752439 1100329 8 18046032044046861801 11049842 53 17544747933511928698 11093857 51 17398651425039727900 11488393 25 17691422110194082346 11513181 2 17765419234502139151 11607047 141 17839486688936357075 12788726 201 18264493888456488876 13636023 20 18266742561997940000 13690498 29 18336552736815271911 13782708 43 17417807297487366918 13911987 19 18189613835728516565 14395042 70 15894500706972193728 14790565 3 18122328092169875953 15064981 113 18121780518130595646 15324884 4 18058716043700728715 15361156 5 17060350582560744664 15950262 2 15431439396384552877 19319366 153 17314770937894178699 20775438 99 17908382031312552471 21033650 10 18187090571990033162 22122407 14 15359387294987518076 23559900 14 18340763857595623693 24180151 248 17903362850931322967 255183 451 17762626483695464895 42767 28 18334867108475203804 46194498 28 18052818344944142674 5081480 168 18342463676839369529 563151 40 17699014981430559945 57527358 35 15647896994817132273 6700243 42 18342183292990223070 6823239 73 18267287893599829171 > 841.52 12.95 5.77 3.05 13.61 2.47 0.48 -7.92 -14.42 -6.52 0.03 3.81 0.09 3.07 > 1933.689 > 430 > 2 5 10 $$$$