56852319 -OEChem-04182414163D 51 55 0 0 0 0 0 0 0999 V2000 3.9750 -3.5232 0.0765 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7218 1.2537 -0.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6241 -1.1531 -0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 1.7226 1.2941 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -1.1886 -0.0314 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1892 0.7769 -0.5546 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3073 0.0966 0.5984 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 0.9225 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6322 1.6925 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0604 0.8849 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -0.4574 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 1.5985 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 2.4733 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -0.5353 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6365 1.6503 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2997 1.5500 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2029 1.7190 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4449 0.7862 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3882 -0.5834 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1844 -1.2603 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 -1.2535 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3561 0.6346 1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9015 2.5791 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4656 0.0181 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 -1.6238 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1262 -1.6500 -1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 0.4631 -1.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 -2.3904 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 -2.4165 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8565 -2.7867 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3041 1.2665 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 2.7205 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 2.6867 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 2.7405 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 3.4259 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 2.1809 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3604 2.6340 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1704 -2.3466 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 0.2621 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 3.2587 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 1.9739 -2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 3.1919 -1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1145 0.0027 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0924 -0.0185 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6361 -1.3248 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 -1.3689 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6274 1.3664 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7733 -0.3202 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 0.1123 -2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 -2.6782 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 -2.7242 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 36 1 0 0 0 0 5 11 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 38 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 26 29 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 M END > 56852319 > 0.8 > 2 45 52 13 74 40 23 1 57 15 51 68 32 4 18 54 63 16 17 31 29 8 12 67 43 60 6 20 22 35 71 3 44 65 41 5 11 69 19 62 64 70 9 73 46 39 24 58 7 56 37 49 21 33 53 48 59 36 34 26 25 72 61 30 66 55 38 27 42 47 50 28 10 14 > 37 1 -0.19 11 0.31 12 -0.15 13 0.45 14 0.31 15 -0.18 16 -0.15 17 -0.33 18 0.08 19 0.08 2 -0.36 20 -0.15 22 0.14 23 0.18 24 0.56 25 -0.15 26 -0.15 27 0.26 28 -0.15 29 -0.15 3 -0.36 30 0.19 33 0.15 36 0.36 37 0.15 38 0.15 39 0.15 4 -0.9 45 0.15 46 0.15 5 -0.62 50 0.15 51 0.15 6 0.31 7 -0.71 8 -0.14 9 0.41 > 5.6 > 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 1 7 acceptor 5 2 3 18 19 24 rings 5 6 7 15 17 22 rings 6 10 14 16 18 19 20 rings 6 21 25 26 28 29 30 rings 6 5 8 10 11 12 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03637F5F00000002 > 73.4179 > 56.01 > 10675989 125 18271810180852438184 11135609 187 18266181810720439672 11963148 33 18336538434542767779 12592029 89 18413106186542914848 12788726 201 17632581496710831201 13692114 37 18197764703855667739 14931854 50 18269297724305511692 15183329 4 18273220802329820537 16112460 7 18271819965082395851 17844677 252 18268995285129373707 20465049 17 18343306981183599828 20691752 17 17459480956795747736 20905425 154 18270120081419590276 21781051 124 18335713792030917658 23559900 14 18270391673122989699 255183 451 18054793888831754726 27425 322 16298959795912255236 3298306 158 18341894125468122140 3411729 13 18410568504884010016 34797466 226 16559030523397489281 350125 39 18411979140180860977 38695281 34 17989207083293196639 4073 2 18188212100184450115 4093350 32 17346324760926119359 4325135 7 18408040710635472511 4340502 62 17894632560776217163 474 4 18187087269349670502 504579 68 17631999924227613757 5104073 3 18340775862909892299 513532 50 17561082497613648062 5265222 85 17979359986515939284 59755656 215 18411982472695473189 6086070 43 17203323378535967649 6138700 20 18412549795590038764 70251023 43 18123474878086038842 > 578.45 15.62 3.14 1.22 19.93 1.41 -0.06 -3.12 -2.5 -4 0.02 -2 -0.18 -0.3 > 1293.932 > 310.1 > 2 5 10 $$$$