71759660 -OEChem-04182406513D 78 83 0 1 0 0 0 0 0999 V2000 5.1070 -2.9886 -0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1704 2.6633 1.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 4.5514 -0.8652 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 -4.7506 -2.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1421 2.4739 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 -2.3291 0.5673 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.7895 1.0649 1.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -0.0486 0.0523 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 1.9940 -0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9096 2.9890 -1.3391 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0106 0.1279 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 -1.3399 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4512 0.4233 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 0.2651 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 1.0952 1.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 -2.0743 0.4894 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3695 -0.6004 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 0.1634 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 0.9391 2.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 1.6428 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 -3.6819 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4658 1.3133 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 -2.8498 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 2.9976 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 1.9738 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4365 2.2645 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 -4.1599 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 3.9597 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 3.5968 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3123 -4.2357 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9528 -4.5265 1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9479 2.2870 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -4.6780 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2124 -4.9685 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5219 -5.0445 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 2.0592 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5923 2.8667 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2900 4.1159 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0363 1.4830 1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9909 3.3262 -2.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 -4.3604 -3.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -1.3581 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 -1.6313 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2843 1.2437 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 -0.4822 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0537 0.9542 2.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6601 2.1347 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 -2.3834 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 0.3536 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6566 -0.8523 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 -0.0391 2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 1.6879 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4452 -0.5678 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -3.7281 2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 -4.4282 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 -2.3277 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 -3.8596 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 3.3114 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4482 1.9168 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 4.9996 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4839 -3.4598 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 2.0032 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 -3.9453 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 -4.4712 2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9524 -5.2532 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 -5.3893 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3623 3.4369 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7242 3.6865 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8822 5.0033 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8201 2.2447 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0347 1.0823 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3238 0.6611 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2055 4.0640 -2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5438 2.4848 -3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7305 3.7922 -3.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 -4.4792 -4.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -5.0159 -3.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5925 -3.3031 -3.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 61 1 0 0 0 0 2 25 2 0 0 0 0 3 29 1 0 0 0 0 3 38 1 0 0 0 0 4 33 1 0 0 0 0 4 41 1 0 0 0 0 5 10 1 0 0 0 0 5 36 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 17 1 0 0 0 0 8 22 1 0 0 0 0 8 53 1 0 0 0 0 9 25 1 0 0 0 0 9 32 1 0 0 0 0 9 62 1 0 0 0 0 10 37 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 28 2 0 0 0 0 24 58 1 0 0 0 0 26 29 2 0 0 0 0 26 59 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 30 33 1 0 0 0 0 30 63 1 0 0 0 0 31 34 2 0 0 0 0 31 64 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 M END > 71759660 > 1.2 > 1 10 88 107 84 38 17 91 75 116 71 68 7 104 59 83 24 111 92 63 35 98 99 94 43 114 8 19 62 56 42 85 70 23 105 28 89 108 90 27 66 76 64 39 82 87 58 5 52 41 53 95 81 9 30 50 103 109 106 49 101 100 55 33 12 74 18 48 97 29 61 34 6 46 102 47 40 73 112 16 113 96 44 37 110 25 20 31 26 67 79 21 22 4 115 86 36 69 13 72 15 51 45 80 93 77 78 2 60 65 14 3 57 11 54 32 > 48 1 -0.68 10 -0.41 11 0.18 12 0.27 13 -0.18 16 0.45 17 -0.33 18 0.3 19 0.3 2 -0.57 21 0.41 22 -0.15 23 0.28 24 -0.15 25 0.69 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 0.06 33 0.08 34 -0.15 35 -0.15 36 -0.04 37 0.11 38 0.28 39 0.18 4 -0.36 40 0.18 41 0.28 5 -0.02 53 0.27 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.4 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.66 8 0.03 9 -0.49 > 9.6 > 16 1 1 acceptor 1 1 donor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 8 cation 1 8 donor 1 9 donor 5 5 10 32 36 37 rings 5 8 13 17 20 22 rings 6 20 22 24 26 28 29 rings 6 27 30 31 33 34 35 rings 6 6 11 12 13 16 17 rings 6 7 11 14 15 18 19 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0446F72C00000001 > 123.0992 > 81.374 > 10190206 1 18120931973529740916 10985338 1 18265325119273558719 11621639 254 17471586898115270524 11991303 11 18339361963100707949 12440605 4 18264778825609604690 12741549 16 17029939452463056179 12788726 201 17905038511015742442 13540713 5 18189322637177566610 1361 2 18266176119713939371 13726171 33 16086102036349762719 14294032 229 18118975921228469008 15198563 99 17832990820634166549 15264996 19 18200858683132611815 15276724 80 18195256730480008459 15324884 4 17752520665864218224 15439362 3 18409449172710663260 15444296 9 17553792907035719078 15483637 11 18265336298888450282 15484559 13 18122064208603782286 17899979 129 18263648368125729673 19319366 153 18199173019520817523 21033648 29 17095530573799739649 21641784 216 17541960018695037180 21772528 278 18410858797887970381 22121540 332 17313946299614615740 3103668 31 17977953702004602153 3388396 114 16603243251671907388 3534868 343 17912077249265335305 5080951 261 17773325745344435808 5223283 242 17038934050837580229 5309563 4 17545598950779321466 6677587 24 17753575041686488269 > 789.51 14.67 9.39 2.11 2.24 9.87 -1.07 -26.73 -4.86 3.43 -3.72 2.76 0.88 -0.76 > 1717.687 > 430.4 > 2 5 10 $$$$