72946287 -OEChem-04262409163D 51 54 0 0 0 0 0 0 0999 V2000 -6.0432 2.6653 1.1515 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 -1.0727 1.8336 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6728 -2.4041 -1.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 2.2887 0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6789 3.8108 -0.8387 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 0.4314 -0.6289 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 0.3638 0.1527 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7290 -0.8353 -1.7007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -0.3187 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 0.0352 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -1.6972 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 0.6739 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 1.6711 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 1.6052 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5941 0.1995 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 -1.0315 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 -2.0270 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -2.6958 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2236 1.7570 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 -1.4241 -2.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7228 0.8344 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -3.3555 1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 -4.0243 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 2.3734 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 2.6630 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5086 -4.3540 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 1.9112 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 -0.4574 3.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -3.4964 -1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 3.2635 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3316 2.6466 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 2.4655 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 -1.5431 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 2.1354 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 -2.2491 -2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7085 0.4799 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 -3.6206 2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 -4.8552 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 3.2047 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -5.3881 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 -1.2022 3.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 0.0569 2.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 0.2798 3.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 -3.9758 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8401 -4.2091 -2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1822 -3.0826 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 3.5826 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 4.1290 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0924 2.3053 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6672 1.7678 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1534 3.3659 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 25 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 25 1 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 27 2 0 0 0 0 21 36 1 0 0 0 0 22 26 2 0 0 0 0 22 37 1 0 0 0 0 23 26 1 0 0 0 0 23 38 1 0 0 0 0 24 27 1 0 0 0 0 24 39 1 0 0 0 0 26 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 72946287 > 1 > 1 7 3 8 6 5 4 11 9 2 12 10 > 38 1 -0.18 10 -0.02 11 0.05 13 -0.3 14 0.14 15 0.31 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.81 26 -0.15 27 0.18 28 0.28 29 0.28 3 -0.36 30 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 5 -0.57 6 0.33 7 -0.57 8 -0.62 9 0.13 > 7 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 8 acceptor 3 6 7 9 cation 5 6 7 9 13 14 rings 6 11 17 18 22 23 26 rings 6 12 15 19 21 24 27 rings 6 8 10 12 15 16 20 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0459126F00000001 > 119.1293 > 45.705 > 10906281 52 18409171030675507988 11421498 54 18128239289881754543 11578080 2 17607284010230026134 12160290 23 17471821055225361628 12553582 1 17905037054610677431 12655364 131 18271246028866537802 12788726 201 17907565183792706855 13140716 1 18334013878181690986 13540713 5 18058717032349860933 13583140 156 17899139317900830589 13726171 33 17560815320752430265 14713325 29 18048313645916102618 14955137 171 17909283390065604111 15439362 3 18411985745909251108 15664445 248 17984992483710368582 15775530 1 18118426131234190590 19319366 153 18412827980279468209 20739085 24 18186802448567712484 21033648 144 17754439481328159060 21033650 10 17843428377491523868 22907989 373 17397557875132371612 23419403 2 17898324699099552266 3380486 145 16609976686786119656 352729 6 17975976784672468268 4409770 3 17687744256652502646 4516262 110 18411695487598242061 474 4 18408315596937405925 59755656 520 18043237140431975908 79837 15 18192429894953985936 9981440 41 18197213857224964456 > 601.41 9.6 5.63 1.92 1.94 2.01 0.53 -12.32 0.72 -7.58 1.01 0.93 1.23 -0.48 > 1320.445 > 326.6 > 2 5 10 $$$$