44233474 -OEChem-04232421183D 47 50 0 0 0 0 0 0 0999 V2000 1.8322 2.1974 -1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 -1.4210 0.4108 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 -3.2018 -0.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 0.6886 0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 -1.3536 0.8793 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -2.7948 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1977 -1.3327 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 -0.9542 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4214 -3.2852 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 -1.8319 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 -0.5357 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 1.5100 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6662 1.1507 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 0.2381 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 -0.9869 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 2.5042 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 1.3023 -1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0768 0.5858 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 -1.8666 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 3.2909 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 2.7487 2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6283 2.0890 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1456 -0.2992 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9588 -1.5253 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9738 3.0833 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 -3.4768 0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 -2.8492 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 -0.2907 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 -1.9152 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3093 -0.0890 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 -1.7233 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2747 -2.7049 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -4.3285 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1708 -1.8069 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 -1.1636 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4278 -3.4789 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 0.5324 -1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2427 1.5354 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.8252 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4726 4.0698 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 1.8507 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 3.0666 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6637 3.5406 2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 1.9269 -2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1233 -0.0332 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7909 -2.2153 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8546 3.6955 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 36 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 20 25 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 44233474 > 0.8 > 1 9 14 4 3 11 5 8 2 12 10 7 6 13 > 34 1 -0.57 10 0.27 11 0.45 12 0.12 13 0.54 14 0.09 15 0.18 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.9 36 0.36 37 0.15 38 0.15 39 0.15 4 -0.24 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.63 6 0.27 7 0.27 8 0.33 9 0.27 > 4.2 > 8 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 6 12 16 17 20 22 25 rings 6 14 15 18 19 23 24 rings 6 2 3 6 7 9 10 rings 6 4 5 11 13 14 15 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A2F30200000001 > 88.9909 > 40.628 > 104564 63 18335422374341754691 11069576 57 16475972560342905631 11578080 2 17988070209676250425 116883 192 18411139151440340462 12422481 6 17975730245323786225 12553582 1 18338230595521733819 12788726 201 18408600370549473962 13004483 165 18340764948364478819 13134695 92 17980485882042528853 13140716 1 17612045063487858298 13583140 156 17631999868150438826 13631057 29 18339080492798753116 14251740 79 18334010566925409943 14251757 5 18410008849366157695 14790565 3 17832427492866878980 15210252 30 17388525284289653933 16752209 62 18335411348823310355 17138139 8 17837730566765426717 17357779 13 18187925148317230631 17492 54 17825088339019306045 20775438 99 17118833816770524031 21236236 1 18261397728643310438 21307412 95 17552655655910693310 221357 26 18189886694958919095 22907989 373 18341613693978573596 23419403 2 17108408187021944224 23557571 272 18343023281366597286 23559900 14 18268143164113732474 238 59 16669048520382690277 266924 87 18118127106873350740 283562 15 18334296495815089290 3027735 51 18335987488653303579 350125 39 18261685799935868568 352729 6 18052253999226531731 38695281 34 17759517772969216213 394222 165 17247792949610218433 4409770 3 18339636755319523343 463206 1 18194403531190426198 59755656 520 18193844730011291412 70251023 43 18337112392222529626 7164475 11 18409167727487039118 7237137 82 18335711541731396108 7471813 234 18339079414603712590 81228 2 18187082909610030545 > 488.69 8.07 4.4 1.33 8.7 0.33 -0.2 3.67 2 -5.81 0.19 -0.49 -0.56 -0.61 > 1064.717 > 264.2 > 2 5 10 $$$$