16681904 -OEChem-04192421403D 75 80 0 1 0 0 0 0 0999 V2000 -6.3059 5.5570 2.0313 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 -0.4453 -2.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0953 -2.7409 0.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2289 -0.4611 0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1817 -0.4318 2.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0250 -0.5688 -0.7337 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 -0.2932 -1.8960 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3803 -4.1729 -1.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7922 0.1985 0.5628 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 -1.0527 -1.6199 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9238 -1.8751 -2.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6946 0.0166 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1577 -1.8131 -1.4773 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9805 -1.8645 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 -1.0729 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2113 -2.9335 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1140 0.0375 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -1.2014 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9154 1.3932 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 -0.4404 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 -2.0847 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1610 2.5008 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4808 1.5732 1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6392 -0.5627 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 -2.2071 2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 -1.4460 1.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9720 3.7885 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2918 2.8609 2.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5375 3.9686 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 0.4922 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0059 1.1838 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 0.2130 1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7409 -0.6505 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 1.4592 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9852 -0.4014 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2774 1.1587 -2.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2219 -1.9451 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 2.6438 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7105 -1.4469 1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1095 2.0430 -2.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9472 -2.9907 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1036 3.5281 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1915 -2.7415 1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5227 3.2277 -2.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5828 -2.8886 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1446 -1.3917 -3.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2874 0.3008 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7912 0.9254 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0887 -1.8093 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 -2.8778 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -1.8968 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4237 -5.0092 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4801 -4.3018 -2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 0.2517 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 -2.7010 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4993 2.3715 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2859 0.7166 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 -2.8973 2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 -1.5983 2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1673 4.6423 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9527 2.9860 3.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 0.8101 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2968 0.0493 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4983 2.0406 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5554 1.5652 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4151 0.5933 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9641 0.2386 -2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2558 -2.1562 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9785 2.9068 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6770 -1.2525 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4365 1.8089 -3.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5432 -3.9988 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 4.4490 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7557 -3.5554 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1715 3.9156 -2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 32 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 24 1 0 0 0 0 9 32 1 0 0 0 0 9 62 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 16 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 54 1 0 0 0 0 21 25 2 0 0 0 0 21 55 1 0 0 0 0 22 27 1 0 0 0 0 22 56 1 0 0 0 0 23 28 2 0 0 0 0 23 57 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 33 35 2 0 0 0 0 33 37 1 0 0 0 0 34 36 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 66 1 0 0 0 0 36 40 1 0 0 0 0 36 67 1 0 0 0 0 37 41 2 0 0 0 0 37 68 1 0 0 0 0 38 42 2 0 0 0 0 38 69 1 0 0 0 0 39 43 2 0 0 0 0 39 70 1 0 0 0 0 40 44 2 0 0 0 0 40 71 1 0 0 0 0 41 43 1 0 0 0 0 41 72 1 0 0 0 0 42 44 1 0 0 0 0 42 73 1 0 0 0 0 43 74 1 0 0 0 0 44 75 1 0 0 0 0 M END > 16681904 > 1.6 > 4 105 81 59 56 78 43 15 95 116 94 27 45 92 113 47 114 88 124 103 84 16 68 2 102 117 120 51 60 40 41 52 66 36 79 31 89 21 19 22 7 119 69 62 32 55 26 109 23 54 61 118 74 49 83 33 14 35 82 37 17 85 115 64 107 48 97 87 53 96 110 121 29 63 11 25 67 77 112 24 122 73 104 70 38 12 90 108 111 57 65 106 91 9 44 46 8 34 30 123 39 28 13 100 10 86 20 80 1 71 93 98 72 6 18 76 3 101 50 58 75 42 5 99 > 64 1 -0.18 10 0.28 12 0.3 13 0.36 14 0.06 15 0.3 16 0.57 17 0.54 18 0.09 19 0.09 2 -0.22 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.57 30 0.29 31 0.06 32 0.57 33 -0.14 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 52 0.37 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.37 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.51 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.8 9 -0.55 > 11.2 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 2 7 10 14 15 rings 5 6 10 11 12 13 rings 6 18 20 21 24 25 26 rings 6 19 22 23 27 28 29 rings 6 33 35 37 39 41 43 rings 6 34 36 38 40 42 44 rings > 44 > 1 > 1 > 0 > 0 > 0 > 1 > 4 > 00FE8BB000000004 > 147.6725 > 60.921 > 11007060 377 16950274131244991875 11181472 205 18410581661118053884 12373685 5 9943802301066410412 12539765 74 18408606955230477366 12664476 115 17418366988214452235 15183329 4 17203612609616595302 15554971 5 18334566967227856190 1577012 14 18408888451481018388 19611394 137 14490482967113361861 21223535 225 17917418818217245257 23522609 53 18335704914190643648 2747138 104 15285639872126335476 3711267 37 18335138674556680164 3986486 107 18339092583638652724 4173938 188 16805890701809142979 48014 12 18202286871380909873 5109719 28 16515684481465896396 6201320 215 17846212203635803481 6698420 124 18113059324652529314 6703917 75 18335424607836233187 > 863.97 35.23 5.32 2.53 24.23 5.04 -0.68 17.68 -2.69 -7.08 1.17 1.67 0.73 -12.16 > 1892.024 > 467 > 2 5 10 $$$$