56697553 -OEChem-04262419443D 53 55 0 0 0 0 0 0 0999 V2000 -0.9652 -0.4343 0.3150 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 0.7149 -1.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 0.2203 0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 3.0268 0.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5528 -1.2132 -0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2364 0.7739 0.1898 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 -1.6019 0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1368 -2.9323 1.2984 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 0.9994 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 1.2856 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 1.8306 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 -0.4946 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 1.5725 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 2.0525 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 1.3664 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5788 0.9123 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1401 1.0873 -1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 1.3245 1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 0.6642 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4318 0.8702 1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7600 -1.4832 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 -0.2338 -2.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3862 -1.4223 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5216 -1.4261 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6589 -1.0401 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9034 -0.8516 -3.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7739 -1.3042 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9093 -1.3082 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5355 -1.2473 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8756 -1.7083 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 0.6475 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7648 2.0562 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 3.1363 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8083 1.5684 -1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9113 2.1126 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5841 0.5138 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2260 1.0613 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 1.4827 2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8768 0.6889 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 -1.0265 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 0.2794 -3.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 -1.5521 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0437 -1.4797 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 -0.8804 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7969 -1.7041 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 -1.5778 -4.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5999 -1.3549 -2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4743 -0.0796 -4.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2638 -1.2799 -2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5023 -1.2659 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6163 -1.1607 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5596 -3.3179 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9258 -3.4939 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 11 2 0 0 0 0 5 30 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 7 21 1 0 0 0 0 8 30 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 28 2 0 0 0 0 24 43 1 0 0 0 0 25 30 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 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 56697553 > 1 > 1 3 17 11 13 16 4 20 2 18 5 7 6 15 12 8 19 9 14 10 > 39 1 -0.24 10 0.12 11 0.62 12 0.65 13 0.03 14 -0.18 15 -0.15 16 0.08 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.18 22 0.28 23 -0.15 24 -0.15 25 0.34 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.57 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 42 0.15 43 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.37 6 -0.42 7 -0.63 8 -0.8 9 0.3 > 8.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 10 11 12 rings 6 13 15 16 18 19 20 rings 6 21 23 24 27 28 29 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 036122D100000001 > 142.0896 > 40.609 > 10 15 11959735992852333543 10693767 8 17096356247497925658 12166972 35 17822009826119412636 12236239 1 17749105595311955200 12760667 363 18411695509156545537 13668630 136 17603581950252474003 13782708 43 18131627885448547584 13862211 1 18340764944691542577 15183329 4 16660355974331342720 15439362 3 17762047745600038221 15510800 12 18060425694451454878 16994733 274 10375285844400123686 19377110 9 13830127287024451180 1979834 28 16559033783968529652 2026 5 18340482279350592730 21267235 1 18333730247864419601 21623969 137 17131830954795980388 21781051 124 18041574649345781347 23522609 53 18124064383833138753 23559900 14 18338785823266589913 23569943 247 18412539904070399539 23576562 1 14635452527686094050 2838139 119 12396843567646474829 3004659 81 17676480657779591248 3178227 256 16343980322251492768 3383291 50 18341891904918231131 4340502 62 15051730902689717838 439807 62 18334577940547485731 44317340 157 15791733048594371453 504579 68 16225766315704037927 5104073 3 15625957382334427082 559249 180 18409724046200872425 5718773 13 18342167877935690882 59682541 52 16153429437703287326 86090 222 17703243870306519342 > 582.82 21.83 2.47 2.06 1.29 0.27 -1.71 -16.97 1.37 0.45 0.45 3.63 -0.8 0.03 > 1241.482 > 325.7 > 2 5 10 $$$$