11732691 -OEChem-05042419153D 52 55 0 0 0 0 0 0 0999 V2000 5.1580 0.7326 -2.8234 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 -1.1791 1.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0541 2.8209 0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5213 1.7840 -0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7762 -1.0453 0.1782 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 -0.3057 0.8643 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1757 -2.8185 -0.5646 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9806 -0.0709 -0.1288 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5345 -2.4750 -0.9184 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 -1.7003 1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -0.4677 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 -0.7873 1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 0.4282 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 -1.5102 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 -0.5563 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 -0.6508 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4104 -1.1881 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 0.6961 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5175 -0.3432 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1747 1.5179 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 -3.2200 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4087 0.9974 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 0.2829 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9957 0.6666 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0592 0.2391 1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3482 1.0075 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4116 0.5800 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7688 3.7686 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0561 0.9640 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2786 1.8326 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3447 -2.6382 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 -1.9466 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4728 0.1258 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -1.2801 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4993 0.0919 2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 -1.3219 2.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 0.8333 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 1.2891 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 1.1208 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5189 0.0247 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4920 -0.7332 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5171 -4.2555 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6145 -0.0093 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8654 1.3093 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9615 0.5556 2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 3.5423 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7091 4.7606 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5660 3.7753 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1085 1.2315 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6602 0.8385 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1275 2.5042 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6695 2.2225 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 22 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 2 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 40 1 0 0 0 0 9 17 1 0 0 0 0 9 21 2 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 21 42 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 11732691 > 1 > 1 63 68 64 49 55 27 67 16 15 61 46 24 18 34 31 52 21 44 5 41 60 12 17 53 54 13 39 35 22 45 36 65 48 40 42 10 57 20 8 3 4 32 30 33 19 23 62 37 43 9 47 50 2 6 66 11 58 14 7 59 29 28 51 56 25 26 38 > 37 1 -0.18 10 0.37 11 0.37 12 0.3 13 0.3 14 0.41 15 0.69 17 0.31 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 0.47 22 0.08 23 0.12 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 -0.15 3 -0.36 30 0.28 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.84 6 -0.66 7 -0.62 8 -0.55 9 -0.62 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 3 5 7 14 cation 3 7 9 21 cation 6 16 17 18 19 20 22 rings 6 23 24 25 26 27 29 rings 6 5 6 10 11 12 13 rings 6 7 9 14 16 17 21 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00B306D300000001 > 128.4229 > 50.909 > 10 15 18334297540019331617 10087517 78 18334572438779054980 10165383 225 18131635552798582265 10411042 1 17909260623246418879 10670039 82 18412537722057265357 10906281 52 17822018627261795362 11315181 36 18187359982551191751 11475781 23 18131637772890440164 11646440 116 15285354033922041270 12236239 1 18113896065527419850 13690498 29 17986948746555474871 13782708 43 16987992946418907479 14294032 229 18187643549578370332 14747281 78 16485027743562574405 14856354 85 18338799026080258999 15183329 4 18272373070680565224 15328829 1 17967817137152960132 15419008 47 17489585692480591000 15575132 122 18261670351714055965 15685185 35 17314810687811546540 1577012 14 18334850606535748747 15876981 60 18336265759910861989 16992828 155 17895747383984101189 17913733 40 14923939038180156720 20505436 4 18334009463683798491 20567600 75 17203614800281713422 20771845 165 18129107731899474543 21033648 29 17203028768836699810 21623969 137 15285356206837635650 21792961 116 17346323691706310438 22061861 79 16415482657915576894 22224240 67 16008469832806894529 23081809 10 18114454639637154050 23522609 53 18040729069206349868 23559900 14 17846492672941008290 23569914 152 15477911281371005948 24771293 8 18116427228286371268 34797466 226 17703229641358818200 3552219 110 17896044407538429175 3610482 184 18187376449308092294 3633792 109 13758070788303534114 394071 54 16732700554722828630 4073 2 18261112993618436034 4098825 35 18340206298432943774 44249763 50 18058998571471674488 44555599 121 18113622326631127428 445580 204 18334294271259062216 445580 37 18412267246544670684 44880568 143 17917713547595199328 4516262 110 18041271093778079991 5104073 3 16298951004430718432 5265222 85 17986670579093699158 5758199 1 17894347787596484576 5911458 16 18113341899146271764 6327066 14 18264762161300149277 6608658 132 18334290951102104277 7808743 9 18340481184707880025 > 576.74 22.07 2.88 1.62 23.8 0.48 -0.32 12.03 -1.89 -6.91 -0.43 2.66 -0.14 -2.52 > 1237.284 > 318.9 > 2 5 10 $$$$