66881862 -OEChem-03282415073D 44 45 0 0 0 0 0 0 0999 V2000 0.2234 -2.5295 0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 2.0159 1.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 1.7292 -1.6243 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 1.8648 1.7954 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9722 0.6714 -2.4694 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6670 -1.0909 -1.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 -0.2150 -0.2328 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1462 1.3740 0.9983 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 0.3027 -0.2902 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 0.2795 0.3935 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2826 -0.3977 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2955 0.1150 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -1.8304 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 -0.6013 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -1.8321 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0913 -1.6267 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 -2.3430 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8534 -0.2099 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 -0.9131 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 -0.4259 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -2.0478 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 -1.3449 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 1.3966 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 0.7442 -1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5513 -0.0692 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6478 0.9661 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 3.2878 2.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 2.7301 -2.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3627 -0.2260 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8024 -2.0939 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 -3.2999 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 -0.7558 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 -2.7618 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 -1.5237 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 1.1945 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2598 1.9258 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0281 1.0778 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4674 0.6535 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 4.0022 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 3.1830 3.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 3.6532 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 3.4411 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1038 2.2722 -3.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1561 3.2643 -2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 23 2 0 0 0 0 5 24 2 0 0 0 0 6 25 2 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 35 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 25 26 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M CHG 2 7 -1 10 1 M END > 66881862 > 1 > 2 5 51 83 47 56 30 66 75 28 55 39 82 81 41 4 35 24 85 32 79 18 36 42 63 16 1 27 15 72 80 76 33 74 31 49 40 29 60 10 46 19 14 11 78 65 13 61 84 71 7 3 37 20 25 68 77 48 73 50 22 12 64 69 17 59 38 34 53 9 21 54 26 57 70 43 58 52 23 44 67 45 6 62 8 > 35 1 -0.17 10 0.91 11 0.12 12 0.09 13 0.08 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.43 20 0.13 21 -0.15 22 -0.15 23 0.63 24 0.63 25 0.57 26 0.06 27 0.28 28 0.28 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 4 -0.57 5 -0.57 6 -0.57 7 -0.52 8 -0.52 9 -0.55 > 9 > 10 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 1 9 donor 6 11 12 13 14 16 17 rings 6 15 18 19 20 21 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 03FC894600000002 > 106.7502 > 50.831 > 10498660 4 18273496796796334227 10670039 82 18272935973431590010 11640471 11 18334586736783101554 11828532 37 17987512778982825799 12156800 1 13107000707281567996 12166972 35 18262227842061988651 12236239 1 18336537257626334739 12633257 1 16515676780220282250 12788726 201 18130784513080711803 13583140 156 17095533898066678811 13782708 43 16056884606653516854 13965767 371 17975425611714869760 14464042 87 18341609291906224297 14739800 52 18128795595805151658 14790565 3 17197993882493910065 15295992 7 16153709859605642174 15475509 8 17060070212055214977 192875 21 18259987071882730956 20511986 3 18336811065763993108 20715895 44 18188481364458102045 20739085 24 17896044252698118994 21033648 29 15502663753649928164 21033650 10 17702967841184360962 21133410 90 18126535999898855797 21298829 104 18259700086283904789 21315764 21 17822015366933614981 22122407 14 17385733469326245197 235170 7 16128382540524754884 23557571 272 17132115727637583667 23559900 14 17845356912195774049 2838139 119 17385995175116612295 46194498 28 16056591088804597440 465052 167 10087344699650774271 474 4 18040719164494780834 57724786 102 16298673892565677086 5895379 119 18198366042774874292 6609424 69 16386254065263771821 > 519.31 12.53 2.92 2.21 5.5 1.03 0.17 2.29 4.29 -0.19 -0.56 -0.16 1.98 -2.87 > 1111.662 > 287.4 > 2 5 10 $$$$