53383241 -OEChem-04252407063D 56 60 0 1 0 0 0 0 0999 V2000 0.0137 -0.8791 -1.8962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 -3.2040 1.8019 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 -1.3184 0.5017 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1733 0.3241 -0.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 1.0963 -1.1272 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 -0.0126 3.4058 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 0.0838 0.1381 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0861 0.8852 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 -1.9146 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 -1.0665 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 0.0253 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 2.3684 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 -2.0399 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 -3.3016 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 -1.6150 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 1.2859 -2.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 -1.3428 2.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -3.8349 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 2.8967 1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 3.2218 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -2.9927 -1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 0.6231 -1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 4.2785 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 4.6035 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0351 -1.3546 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 -0.6667 3.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0463 5.1318 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -0.6975 -2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2183 1.3283 -1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 -0.6803 2.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 -0.0233 3.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6522 -1.3130 -2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4411 0.7128 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6581 -0.6078 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 0.5678 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 -4.0069 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 1.7864 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 -0.9641 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4705 0.8985 -3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 2.3652 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 -4.9100 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 2.2439 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 2.8226 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -3.4062 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 4.6899 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 5.2681 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 -1.8731 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 -0.6365 3.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 6.2077 0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 -1.2585 -2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 2.3568 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0523 -0.6597 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 0.5190 4.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 -2.3414 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2238 1.2613 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6099 -1.0872 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 37 1 0 0 0 0 6 30 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 16 22 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 30 1 0 0 0 0 25 47 1 0 0 0 0 26 31 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 32 1 0 0 0 0 28 50 1 0 0 0 0 29 33 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 M END > 53383241 > 1 > 1 20 46 64 7 41 44 30 62 59 57 2 19 34 55 61 24 43 49 18 50 53 25 39 29 4 52 51 54 48 58 63 65 47 21 11 9 42 37 26 15 12 56 40 38 22 23 17 32 3 10 28 33 60 35 27 31 13 16 36 8 45 14 5 6 > 53 1 -0.57 10 0.18 11 0.57 12 0.09 13 0.54 14 -0.15 15 -0.15 16 0.44 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 0.16 31 0.16 32 -0.15 33 -0.15 34 -0.15 36 0.15 37 0.37 38 0.15 4 -0.63 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 0.42 8 0.3 9 0.12 > 7.4 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 12 19 20 23 24 27 rings 6 22 28 29 32 33 34 rings 6 3 4 7 8 9 10 rings 6 6 17 25 26 30 31 rings 6 9 10 14 15 18 21 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 032E904900000001 > 117.2281 > 50.779 > 10032420 55 17532636945864589269 10165383 225 17543670815891476676 11578080 2 17970369193687700097 11582403 64 17611159930034853304 12156800 1 16466092340555067923 12166972 35 17632002071252208647 12655364 131 17988079019698841504 12788726 201 16970800625771243117 13009979 54 17132117900870118031 13911987 19 18337972155408823358 14415360 78 17909285902922555204 14856354 85 14259908782205909830 15629462 23 17832431895102296970 15775530 1 18042417987553435740 161222 619 17607807506819906541 17980427 26 17912399637646294136 19319366 153 16741146749164753213 238 59 18409726296056762740 24941158 1 18339365261430005793 35225 105 16596138083390051313 3552219 110 17418088772823149882 376196 1 17755829220701045597 508180 173 18263079908155886233 6376802 137 17612283296322857418 70251023 43 18413101745705077269 9981440 41 17835502096613231800 > 668.04 8.63 5.49 3.41 9.52 5.89 -3.5 -2.72 6.41 -9.48 0.23 3.63 -0.81 1.73 > 1478.716 > 351.9 > 2 5 10 $$$$