60193983 -OEChem-04252416573D 70 75 0 1 0 0 0 0 0999 V2000 3.6842 0.4938 1.8798 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5025 -2.7415 1.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 0.0746 -2.8697 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 5.2687 0.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 -1.9347 0.0583 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 -1.2702 -0.9188 N 0 0 1 0 0 0 0 0 0 0 0 0 1.0493 2.3064 -0.5722 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 -1.0776 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8767 -1.7284 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -1.4870 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 -1.7793 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 0.4586 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 0.9551 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3047 0.1818 -1.1766 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0125 1.5247 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 -2.4008 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 -2.4632 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 2.6815 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4663 -1.6313 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 0.4121 -2.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4506 -3.5704 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2598 -1.1542 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5914 -2.8482 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7057 -1.5505 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3613 1.6520 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 3.2281 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 3.9515 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 -1.5536 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8717 2.9166 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0631 4.0480 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4831 -0.4778 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 -2.5600 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8568 -0.4083 1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1620 -2.4906 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6964 -1.4148 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 6.3890 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9306 -1.0759 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 -2.6711 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 -2.3072 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 -0.6812 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 -2.8646 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 -1.6617 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 0.5525 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 -2.6707 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 -2.6695 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 -1.0260 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 1.4641 -2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -0.1752 -3.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0295 -4.3708 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8334 -4.0351 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1770 -0.6194 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 -0.4756 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5201 -3.4257 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3322 -2.6446 1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2489 -0.7779 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2330 -1.7249 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 0.7855 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 3.9813 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 2.7130 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 3.6951 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 4.7978 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9133 3.0075 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 0.2346 -3.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 -3.4032 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2725 0.4296 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8157 -3.2741 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7660 -1.3606 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2892 7.2750 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 6.5492 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 6.3111 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 16 2 0 0 0 0 3 20 1 0 0 0 0 3 63 1 0 0 0 0 4 30 1 0 0 0 0 4 36 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 30 2 0 0 0 0 27 61 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > 60193983 > 1 > 1 22 20 18 13 30 23 17 8 10 2 28 27 16 25 21 33 15 7 3 31 32 24 26 19 14 29 6 12 11 5 4 9 > 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 0.57 17 0.06 18 -0.15 19 0.41 2 -0.57 20 0.28 25 -0.15 26 0.26 27 -0.15 28 -0.14 29 -0.15 3 -0.68 30 0.08 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 4 -0.36 5 -0.51 57 0.15 6 -0.81 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 7 0.05 8 0.16 9 0.22 > 8.2 > 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 4 5 8 9 10 rings 5 17 21 22 23 24 rings 5 7 12 13 15 18 rings 6 15 18 25 27 29 30 rings 6 28 31 32 33 34 35 rings 6 6 8 11 12 13 14 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CBF00000001 > 100.6933 > 61.077 > 10006869 2 18270398433269625412 10411042 1 18410854395504221835 10439779 11 18057048124086360993 1100329 8 18337110064988330977 11136131 41 17547564238342299137 11456790 92 18260841423579647643 12166972 35 17749383789007413990 12293681 160 17470767710038280828 12422481 6 17917421068822273787 12516196 113 18336260231945904458 12788726 201 18336281092728044447 131258 43 18262537926908557406 13140716 1 18411699902486596013 13540713 5 18042705943873225596 13692114 37 18126567808943068733 13782708 43 17845939511941618382 14028597 1 17967808298157874795 140371 6 18334580126755034514 14068700 675 18333725836400730618 14150022 121 18410564068900341544 14400156 260 18266483012782257545 14705955 166 18342162342054955322 14955137 171 18337945813583768043 15081414 286 17838643376033047421 15131766 46 16412639445526898978 15324884 4 17416415260058673956 15775530 1 17626688015069473670 15927050 60 17762056540901853995 15968369 153 18130496505031956452 16992752 21 18410019853641920086 17980427 26 17404852043950636429 18365409 1 18194113020098183037 19301679 30 18411137991747143818 20642791 13 18336264523018951730 21304303 94 8141823706510468952 2132832 1 18186805785561460150 21344244 78 18338225089494603178 22223350 30 17840886078852733822 22889206 1 17550937530809515337 23559900 14 17168987953281633815 23845131 108 17691119336422264257 23929065 36 18340759339189710577 25147074 1 18041575662952093302 3004659 81 17748824150542680670 345986 75 18042100138177514347 3552219 110 18186526518366718766 376196 1 17338426783893364445 3886686 26 17835520423449602506 4015057 19 18120082034637983043 4058900 60 17254568608744727333 6004065 56 18194109944590719475 6086070 43 18194965377822412991 653340 110 18268427941039468667 79837 15 18051978022114226873 9658208 31 17838349479604468636 9777508 108 18052818052986398593 9896288 288 18267859489481263962 > 701.04 13.68 6.62 1.63 1.57 12.22 -0.75 -17.31 4.78 -8.45 2.09 2.15 -0.15 -1.23 > 1538.958 > 385.2 > 2 5 10 $$$$