44202789 -OEChem-04262421303D 70 73 0 1 0 0 0 0 0999 V2000 1.5162 -0.6103 -1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1455 -1.3516 -0.3246 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2660 1.7730 1.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9377 -2.5613 1.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 0.6962 -0.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 1.6864 -1.3862 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.5579 -2.1533 0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 3.8303 2.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2601 -2.1758 -1.7456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 1.7839 -0.6603 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8062 0.5993 -0.7219 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9449 1.5255 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2464 0.7733 -1.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 1.4084 -0.9279 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0948 3.0920 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 -0.6843 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 -1.3652 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 -1.4208 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4108 1.2911 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 0.8708 -2.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2210 1.0185 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -2.1336 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 2.2234 -2.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 -2.2422 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9505 2.0028 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 -2.9393 1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2729 -2.9925 2.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 2.5908 1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2755 2.3275 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -2.3588 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0171 3.4901 2.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9024 3.2387 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 -2.2935 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 -1.9252 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8955 -2.6030 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3078 -1.8820 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0520 -2.5294 -2.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 1.9167 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3365 0.5143 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 2.4680 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5491 1.0601 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -0.1855 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 1.1615 -2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 2.4679 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 2.9981 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 3.4431 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 3.8942 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8099 0.2751 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1599 1.9140 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5617 -0.1512 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8528 1.4970 -2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1986 0.8808 -2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 0.3430 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 0.3989 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 2.7444 -3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7612 2.9698 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5293 1.4386 -3.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3033 -2.3063 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2303 -3.5783 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 -3.6339 3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 -1.7955 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1394 1.7102 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 2.3434 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8128 1.8878 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 3.9713 3.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9355 3.5253 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 -1.6695 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 -2.9230 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2857 -1.5981 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0375 -2.7669 -3.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 62 1 0 0 0 0 4 30 2 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 7 22 1 0 0 0 0 7 30 1 0 0 0 0 7 61 1 0 0 0 0 8 31 2 0 0 0 0 8 32 1 0 0 0 0 9 36 2 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 25 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 26 2 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 2 0 0 0 0 24 58 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 31 1 0 0 0 0 28 63 1 0 0 0 0 29 32 2 0 0 0 0 29 64 1 0 0 0 0 30 33 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 67 1 0 0 0 0 35 37 2 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 44202789 > 1 > 1 8 2 37 25 20 7 31 15 29 19 3 41 38 9 23 34 28 18 6 10 40 46 24 43 36 35 42 44 4 16 14 27 21 45 30 12 26 17 33 22 13 39 11 32 5 > 47 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.12 23 0.27 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 0.16 32 0.16 33 0.09 34 -0.15 35 -0.15 36 0.16 37 0.16 4 -0.57 5 -0.66 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.37 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 8 -0.62 9 -0.62 > 10 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 1 9 acceptor 6 17 18 22 24 26 27 rings 6 8 25 28 29 31 32 rings 6 9 33 34 35 36 37 rings > 37 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A27B2500000001 > 134.0586 > 60.9 > 10190206 1 17392230660235276964 1100329 8 17537413155883641066 11007060 377 18192446375271703340 11115154 58 18126831919731181255 11578080 2 17130733607737061951 11646440 116 18121226634626334139 12107698 1 18201155576366830484 12156800 1 18198879514356756937 12633257 1 18119805820246266339 12788726 201 18343015619139815943 13140716 1 18261667065947770170 14068700 675 18196083567655823573 15420108 30 18268154162602233577 16067690 210 17702946924815663640 16112460 7 18335138639953718705 20511986 3 18261389993175459193 20764821 26 18114736041039926640 21236236 1 18409167722917726358 21814621 53 17275106094766430444 25147074 1 18334851689205208258 469060 322 17385443232573565639 50150288 127 18130244695853068225 5104073 3 18337098009183527458 5171179 24 17773588515464785873 5252454 2 18262241019275165620 6287921 2 17048796687228117043 > 713.06 12.49 5.13 2.25 8.24 0.85 -0.18 3.4 -1.19 -5.61 2.27 -1.07 0.13 -4.42 > 1525.913 > 389.4 > 2 5 10 $$$$