60160618 -OEChem-05062409023D 56 59 0 1 0 0 0 0 0999 V2000 4.2179 -3.1097 -1.1041 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 1.3143 2.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 -2.7987 -0.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3176 1.9036 2.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 2.7048 -0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1298 2.4487 1.4168 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7808 -1.5141 -2.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 2.6735 -0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 1.3116 -3.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3693 -0.9621 0.5311 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 1.7611 -2.9863 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 -0.8045 1.2933 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5007 -0.8573 0.4928 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6408 -1.5805 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 0.7328 1.2143 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9822 -1.3344 0.2472 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8210 -1.6885 0.4414 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7207 0.5189 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4573 1.1261 1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 1.3437 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -0.8285 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6711 -0.7980 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 1.1804 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 0.6440 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 0.5584 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 -2.2793 1.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 -1.4114 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2624 -1.4980 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7660 -1.4405 1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 1.3238 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 1.2642 -2.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1084 -0.6351 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1273 0.7308 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -1.0563 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 -0.7191 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 -2.5817 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 -1.7452 2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 -2.4295 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 -3.0285 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3475 -1.5085 2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 -2.8083 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 2.2814 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -2.4554 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1482 -0.9876 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1368 -2.5774 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3094 -1.3243 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5292 -2.4999 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3264 -0.8494 2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8481 -1.3243 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 3.0469 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 2.7720 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9429 -1.0768 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9677 1.3210 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 1.6927 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 2.2149 -3.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 3.0077 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 50 1 0 0 0 0 6 23 1 0 0 0 0 6 51 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 25 30 2 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 32 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 33 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 60160618 > 0.8 > 1 2 9 5 3 4 7 6 8 10 > 39 1 -0.18 10 -0.81 11 -0.8 13 0.14 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 25 0.03 27 0.18 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 42 0.4 43 0.4 5 -0.53 50 0.45 51 0.45 52 0.15 53 0.15 54 0.37 55 0.37 56 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 16 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 25 rings 6 21 25 27 30 32 33 rings > 33 > 3 > 2 > 0 > 0 > 0 > 1 > 132 > 0395FA6A00000001 > 116.5749 > 81.43 > 10498660 4 17313654975797606797 10928967 22 16917054560496465494 11135609 187 18197786711500194744 11578080 2 17896326817762761165 12553582 1 17632567258345708879 12788726 201 17060067990713260561 131258 38 14973439279728325103 13224815 77 18410292502043845922 13782708 43 18187654600012284098 13911987 19 18053395576397546416 13944108 23 14864517813458369652 14468879 13 17168142274130633445 15840311 113 18336001796286385217 17349148 13 14996284734049887298 17357779 13 18113616832781834309 17809404 112 17199907199490777694 1813 80 16486678255884922993 18981168 100 15214149535577632064 20715895 44 11963927318303641419 21033650 10 16588597396512583540 21731516 1 16414331520559532209 221357 26 18412833477642129094 22182313 1 18336811074370109496 22393880 68 18041841701790312198 235170 7 18186799201471501838 23557571 272 17676213493280508575 23559900 14 18126575746026678088 23598288 3 17416973820043847609 238 59 18338496591783904364 2818148 4 17775564281750997855 460360 51 17823410510034574114 46194498 28 18115034107886804268 463206 1 17917150627722353622 469060 322 17386021593033116393 497634 4 18338815428248638423 508706 21 17603595101510932038 5265222 85 14404914651830300704 6287921 2 18117565243187790293 7970288 3 17847063267931890414 > 624.08 9.76 2.96 2.54 3.01 0.16 0.87 2.61 3.21 1.37 0.24 -2.18 -1.14 1.59 > 1372.715 > 333.5 > 2 5 10 $$$$