58953867 -OEChem-04182420053D 77 84 0 1 0 0 0 0 0999 V2000 -5.9676 1.7940 -0.2571 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8758 -1.3853 0.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6322 -0.4781 0.0619 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2351 0.9395 0.2996 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 0.6579 0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 2.8561 -0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0269 -0.8598 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6430 -2.8026 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2892 -0.5553 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1336 -0.8788 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1623 -2.3871 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8060 -0.1485 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6509 -0.4711 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4004 -2.0785 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2459 -2.4001 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8886 -0.1645 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2187 0.8360 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7147 -0.6792 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4593 -2.6869 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1106 -0.5610 0.4749 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5045 -1.7732 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2476 -0.6881 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2997 -2.0125 -1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6836 -1.8654 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7254 -3.1942 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7506 1.0595 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6119 -0.4048 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 2.1507 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 0.1770 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 2.3595 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5484 0.3857 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9456 1.4686 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 1.4772 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8474 0.6028 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 1.6930 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7763 2.8509 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 1.1884 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3834 2.5616 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 3.4167 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7268 -3.8867 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8324 -0.0461 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5659 -0.5986 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7148 -2.6938 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 -2.9181 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7482 0.9421 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3742 -0.4051 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1065 -0.9605 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5861 0.6047 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9899 -2.3694 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4550 -2.3800 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2979 -2.7072 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7244 -2.9222 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9519 -0.4323 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8297 0.9222 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 -1.2260 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4034 0.1583 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7756 -3.5310 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5223 0.3335 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0163 -1.4197 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6474 -2.3555 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5939 0.2555 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -0.7676 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7689 -2.1046 -2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2187 -2.0445 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2229 -1.4889 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3868 -2.5016 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3732 -3.8690 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8431 -3.7775 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8195 2.8461 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3216 -0.6644 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9843 1.6277 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 3.2140 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 -0.3091 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 -0.4710 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6404 3.5118 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 -0.3276 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 4.4919 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 27 2 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 3 55 1 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 4 71 1 0 0 0 0 5 35 1 0 0 0 0 5 37 1 0 0 0 0 5 76 1 0 0 0 0 6 35 2 0 0 0 0 6 38 1 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 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 41 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 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 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 24 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 25 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 28 69 1 0 0 0 0 29 31 2 0 0 0 0 29 70 1 0 0 0 0 30 33 2 0 0 0 0 30 72 1 0 0 0 0 31 33 1 0 0 0 0 31 73 1 0 0 0 0 32 34 2 0 0 0 0 32 36 1 0 0 0 0 33 35 1 0 0 0 0 34 37 1 0 0 0 0 34 74 1 0 0 0 0 36 39 2 0 0 0 0 36 75 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 77 1 0 0 0 0 M END > 58953867 > 1 > 1 67 64 69 16 30 26 5 66 25 10 41 22 47 3 11 56 17 21 7 24 65 68 13 9 51 34 42 14 39 29 40 57 50 62 49 18 53 48 46 58 31 28 63 37 45 20 54 43 27 59 19 12 60 55 52 6 35 44 8 32 61 2 36 15 4 38 33 23 > 33 1 -0.57 17 0.54 2 -0.57 20 0.06 26 0.09 27 0.57 28 -0.15 29 -0.15 3 -0.73 30 -0.15 31 -0.15 32 0.12 33 0.05 34 -0.15 35 0.13 36 -0.15 37 -0.15 38 0.23 39 -0.15 4 -0.55 5 0.03 55 0.37 6 -0.57 69 0.15 7 0.3 70 0.15 71 0.37 72 0.15 73 0.15 74 0.15 75 0.15 76 0.27 77 0.15 > 9.4 > 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 3 5 6 35 cation 5 5 6 35 37 38 rings 6 26 28 29 30 31 33 rings 6 32 34 36 37 38 39 rings 6 7 8 10 11 13 15 rings 6 7 8 9 11 12 14 rings 6 7 9 10 12 13 16 rings 6 8 9 10 14 15 16 rings 8 18 19 20 21 22 23 24 25 rings > 39 > 0 > 1 > 0 > 0 > 0 > 1 > 27 > 0383908B00000001 > 111.4 > 83.692 > 10029044 110 9151172060730863662 10168742 298 17530970168116240874 10533779 47 15698007293577787022 11061554 47 9871751290765259955 11211813 74 8214145162386582904 11386260 185 16732988669344894908 11408170 108 18272376347435228503 11409948 8 18271232886619819136 11411753 29 18412535509738872776 11421887 45 8285616661057102622 11456790 92 16774079574410077793 11607047 74 18191307281552830196 11672396 167 18410853252573370781 11828042 53 17986112904500445329 12013929 2 18335135385529486293 12013929 94 18341614794703504404 12089408 11 18131354137387443713 12522641 68 11097863982105140536 12539745 222 18060422378826880145 12559415 141 18339656589189268118 12559415 43 9367344803879510715 12592606 108 18410292502196891640 12758862 56 18342446028645066976 13553643 46 11959734862965628291 13692115 27 18336540526814398200 13740195 50 12247678279746083095 13811026 1 18411418405786622335 14202775 3 18335706100499247923 14251920 17 9367342631685329305 14400156 188 18342172251293385026 14965480 1 17458919253285703587 15065858 18 18410567401125381177 15198563 99 16805312276519544101 15219723 13 18408047326172856651 15392192 104 17418095417585345796 16067689 302 18201442420559739206 1754911 235 12757152381006356010 17852330 31 17131257078508886512 1818759 1 18411983559116483626 19301679 30 17774451490601508436 19841028 212 18410854395424964736 20105231 36 18407477756192171378 20156587 128 15574985127509979468 2026 5 18339360765063853486 20982279 24 17968391121309687475 212700 22 18410004459614234130 21362267 313 18202569475011035177 21792934 111 8142088638265185692 21792961 116 18271803507026757737 21792965 169 17676499353556459901 21895431 317 18411979122795880538 232437 2 18411700976491780898 23569917 315 18262243321873801235 23576562 1 14707786137633340415 25242607 90 18271516563749116352 255183 451 18260550035117349684 2851757 41 18411987936295333078 306946 40 12901552377781856358 3430473 40 18128821846329343830 3711267 37 8358259288809607391 3918712 181 8430302534348041822 4149490 64 18201157740940631096 4339292 15 18186517688045956372 4353968 344 18408882911379602701 4403749 210 9367053485222983781 44389302 135 17846500313693784734 4461854 278 17704070698919404062 54039377 194 18411418401718755460 57303763 176 18343017746130335509 6081469 158 18040715874523185700 6201320 215 17632304420377335185 636775 72 9727639401899403235 6691757 9 15338823258279123549 9937071 3 18343581841731547458 9962374 69 18342174488380755484 > 770.94 46.17 3.64 1.11 7.21 0.36 -0.12 -46.81 -2.39 3.64 -0.26 -0.69 -0.52 0.74 > 1731.913 > 395.4 > 2 5 10 $$$$