69736095 -OEChem-05032418463D 48 51 0 1 0 0 0 0 0999 V2000 -3.9334 -2.1147 0.3727 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6977 -2.8142 -0.6326 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 1.5842 -1.1846 N 0 0 2 0 0 0 0 0 0 0 0 0 2.6918 -0.7025 0.3245 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4026 3.6316 -0.4432 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 1.8610 1.1179 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5274 2.0628 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 0.3567 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 2.4425 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1173 -0.4825 0.2499 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3091 2.2140 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5197 0.1085 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 -1.8673 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 -1.9282 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1224 -2.7199 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 -1.1935 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 -2.7768 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4178 -1.2503 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1589 -2.0419 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3749 -0.4006 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0427 0.2415 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0482 0.2962 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 1.5805 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3894 1.6353 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 2.2774 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 2.4004 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 3.1242 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4807 1.5221 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 0.1900 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 0.0156 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 3.5213 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 2.0051 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 -1.4739 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 1.6302 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2311 3.1817 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 -0.2787 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 -0.2528 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 0.0662 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 -3.2959 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 -0.5914 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -3.3980 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 -0.6795 1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 -0.2829 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 -0.1874 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1207 2.0697 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 2.1678 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1629 4.0976 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8915 4.1370 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 25 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 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 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 M END > 69736095 > 0.8 > 1 31 3 10 8 15 24 19 14 5 27 26 20 2 9 7 17 28 21 23 6 4 32 29 22 25 18 16 13 30 12 11 > 33 1 -0.2 10 0.3 11 0.27 12 0.27 13 0.54 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.1 3 -0.81 38 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.4 5 -0.9 7 0.27 > 6.2 > 8 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 5 donor 6 14 15 16 17 18 19 rings 6 20 21 22 23 24 25 rings 8 3 6 7 8 9 10 11 12 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0428169F00000001 > 79.8756 > 40.596 > 100830 2 18042983144825746828 10498660 4 18059018414236471546 105312 117 18131632326339568159 10763959 59 18410582760445188574 10904742 38 17315332766961609653 10928967 22 7925619038459655905 11070050 100 16660366939620448034 11101153 10 18266457792892330103 11595378 159 16370718219043360741 12107183 9 18189319205024612682 12422481 6 17967802830453100716 12596602 18 14345798270294737181 12633257 1 16226324953689876078 12769317 202 18342734113686624522 12925494 130 18337106770806807457 12969540 114 16988564649177846470 12978246 48 18334860553981056885 13103583 49 11747213494779905975 13561361 72 18114177489007124228 14211702 104 9439399116687953293 14216079 64 9655282745357586881 14251764 38 18263083365256542597 14429114 114 18122343750913904704 14739800 52 18188196650670121947 14848178 5 9655575197394623083 14848178 96 18341047437016417707 14950920 106 16298378076297655409 15163728 17 18343029882335900623 17868525 174 18190452762910878234 17959699 21 18411420613458244258 18393751 57 18261402131380948019 19246450 95 17536554510495543354 193927 3 8790891795491052242 20691028 202 18270967813522455177 20715895 44 18340762624654893899 21302155 148 18335140907796905133 21304253 335 18334019392851095127 21388113 180 18341330106057879156 21859007 373 18341887486055480336 23559900 14 18201157629304013410 2748736 6 18338507565404597057 2838139 119 18411974745959675831 338550 245 18260552246603260436 3552219 110 17917159416190922627 3680242 22 18260543386269883944 376196 1 18411420570741277331 4144715 1 18261118495276356986 437795 96 17969774177846597109 5104073 3 18186519895274558123 550186 83 17676756626730417824 57724786 102 18128545851672620611 7808743 9 18410008853871952691 7970288 3 9438036839536611976 > 497.53 15.07 4 1.27 1.12 0.6 -0.04 13.59 -0.47 2.07 0.74 -0.17 0.21 0.71 > 1062.726 > 277.7 > 2 5 10 $$$$