70641056 -OEChem-04252409193D 78 83 0 1 0 0 0 0 0999 V2000 2.8644 3.1635 -0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1035 -1.4626 -0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9084 -2.6175 -0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 0.3590 -0.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7914 -1.8041 1.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8211 -2.2108 -0.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5275 -1.3900 1.6243 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5623 1.4677 1.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9354 1.8657 0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5153 1.2098 0.1855 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1917 0.7481 -1.2628 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0767 1.0238 -0.3480 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2584 0.1293 -1.4279 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3265 1.0839 -0.7992 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3068 -0.1880 -1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 0.4769 -1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 -0.0790 0.7289 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4146 2.1719 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3873 1.9569 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 1.5203 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 0.6732 2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 -1.2791 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 0.4790 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 1.8518 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5522 -0.0025 -2.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -1.8566 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8029 -0.9108 -0.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5310 -0.8969 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 -2.1683 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7248 -0.6210 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1051 -0.6462 0.2470 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6125 -1.7171 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2821 -1.5046 0.7172 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3631 -0.6199 1.3409 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4830 1.2595 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7362 0.5348 0.4098 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4923 0.3261 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 1.6457 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 1.9975 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 -1.1111 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 -0.4862 -2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4291 -0.2260 -2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 1.3021 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 -0.7857 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 3.0806 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 2.4937 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 2.0703 2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0306 2.8332 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 0.6734 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 2.2393 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1318 0.9451 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 0.0562 2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 -1.2454 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2847 -1.9914 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 0.4421 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 1.1859 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7772 2.2476 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1941 2.7081 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 1.2544 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 0.9522 -3.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -0.3078 -3.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0889 -0.7510 -3.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 -2.1099 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 -2.8110 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 -0.8532 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 3.0615 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8893 -2.9191 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 -2.0469 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0408 0.2255 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6915 -0.1529 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9506 -2.2719 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0091 -0.2134 2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7520 2.0126 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9963 1.8050 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3110 0.1517 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9717 -1.5712 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2598 -2.1205 2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7828 2.1809 0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 66 1 0 0 0 0 2 27 1 0 0 0 0 2 31 1 0 0 0 0 3 29 1 0 0 0 0 3 32 1 0 0 0 0 4 31 1 0 0 0 0 4 35 1 0 0 0 0 5 32 2 0 0 0 0 6 33 1 0 0 0 0 6 76 1 0 0 0 0 7 34 1 0 0 0 0 7 77 1 0 0 0 0 8 36 1 0 0 0 0 8 78 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 25 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 28 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 26 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 32 1 0 0 0 0 30 69 1 0 0 0 0 31 33 1 0 0 0 0 31 70 1 0 0 0 0 33 34 1 0 0 0 0 33 71 1 0 0 0 0 34 36 1 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 M END > 70641056 > 1 > 1 63 37 106 89 14 103 95 99 76 71 115 55 28 87 65 10 74 105 107 35 69 120 4 82 85 23 56 97 33 116 79 98 100 73 121 88 38 48 61 16 29 47 40 94 72 45 5 44 122 18 77 91 41 110 108 21 123 60 9 59 84 78 67 30 80 34 3 42 104 62 102 20 24 83 81 93 32 36 25 68 46 13 92 119 54 111 70 27 12 57 109 90 51 39 50 26 22 117 58 19 8 6 112 101 96 17 114 86 53 11 75 15 31 64 118 49 113 43 2 52 7 66 > 25 1 -0.68 17 0.14 2 -0.56 27 0.28 28 -0.28 29 0.42 3 -0.43 30 -0.14 31 0.56 32 0.71 33 0.28 34 0.28 35 0.28 36 0.28 4 -0.56 5 -0.57 6 -0.68 66 0.4 69 0.15 7 -0.68 76 0.4 77 0.4 78 0.4 8 -0.68 9 0.28 > 6.8 > 17 1 1 acceptor 1 1 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 5 3 28 29 30 32 rings 5 9 12 17 19 21 rings 6 10 11 13 14 18 20 rings 6 13 14 22 23 26 27 rings 6 4 31 33 34 35 36 rings 6 9 10 11 12 15 16 rings > 36 > 9 > 3 > 0 > 0 > 0 > 1 > 1 > 0435E5A000000001 > 122.5534 > 86.556 > 10076449 9 14851608760668049750 10533779 47 18130236968922721843 10673678 19 8862649218891874426 10692045 39 18411700993629802891 11135609 12 18410565189971169072 11456790 92 17846501422116418833 117089 54 17910679766161249094 11991303 11 13409285827571214199 12107183 9 18343863329144870887 12422481 6 17846489348715702221 12633257 1 15913032262756159680 13150687 139 11025798644799346616 13533116 47 18335420201251670824 13617811 41 10665230375578926566 13673619 4 17822286877717385468 13782708 43 18259980509462801287 13811026 1 18273214175785587255 14347424 109 18201154442442970296 1454969 45 8358257038483503811 14675019 173 17894911815286887749 14767858 380 13190339050075123492 14856354 85 15791735218117202651 14931854 50 12829484810391925430 150020 25 8646765616667433842 15064986 96 17631451155813624886 15183329 4 15769783463925767345 15419008 145 18342741763419472689 15779827 34 16842483325009170382 16994733 274 12535637059436016419 19301679 30 18128256684762930166 19841028 212 17823693054685683890 20511986 3 13973968675583816341 20554085 129 14117796912283122190 21049683 271 10881409733677861679 21057603 130 17894632522933550522 21130935 74 18270397312657707459 21150785 3 10881405326782192515 21267235 1 18408884010890769154 21344244 181 16805324396943055042 21403212 168 17418089893102394639 21585481 151 18113339721376638379 21781051 124 18114756995974964787 21792934 111 17846502478757611005 23569917 315 17896044398970399699 23576562 1 7780929858175072603 24771293 8 11815900067481755827 24893992 56 18343304791293766819 25269216 80 15791731867293742486 2838139 119 17418370303644763953 3178227 256 18343582932605748310 3383291 50 18408318887020148426 3680242 22 18271810154580479971 397638 26 18273494568562635651 4112364 45 16056586699606717626 439807 62 18113900438558462250 45377200 153 15141260861806542257 5104073 3 17345461768583393222 54039377 194 18335984191072877194 57527293 21 18129376167060185956 6058803 2 16913101979593446996 6371009 1 15769779065467592571 9831232 110 18187365385493781014 > 693.91 24.28 2.52 1.76 24.53 0.07 0.52 -11.58 -12.81 -2.3 -0.38 -0.47 0.12 -0.34 > 1494.82 > 378.7 > 2 5 10 $$$$