69030049 -OEChem-04252411223D 62 65 0 0 0 0 0 0 0999 V2000 8.8812 -0.2692 2.9957 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.5198 -1.6394 1.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2528 1.9552 0.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2636 -3.3227 -1.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1664 -0.2936 0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 1.4278 -0.9193 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6176 -0.3334 -0.2365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5687 -0.8978 -1.2295 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7597 -3.6982 0.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3566 -0.3895 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5616 -0.3165 1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4027 0.9143 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1439 -1.6501 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3667 -1.5794 1.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9604 0.7678 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9110 1.8260 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 0.8253 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 2.6949 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1797 1.5622 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 -0.5359 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 0.6933 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 2.5631 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 0.9503 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 0.3184 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 0.5502 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 -1.8028 -0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6260 0.8537 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 -1.9295 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0784 0.3259 1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5426 1.2924 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6423 -2.9786 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4471 0.2368 1.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9112 1.2036 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3636 0.6755 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0654 -0.4356 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9960 0.4919 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1719 0.5642 1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6876 -0.3117 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8602 1.8178 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3770 1.0853 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5683 -2.5586 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0619 -1.6911 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7128 -1.5689 3.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7641 -2.4852 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5328 -0.1105 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8994 0.6287 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6242 0.1478 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8453 3.4758 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -0.0824 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 3.2459 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 1.3609 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9848 1.6656 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 2.2616 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 -1.1432 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 1.5580 -0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 -2.8921 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3740 -0.0189 2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2050 1.7038 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6249 1.5447 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4292 0.6060 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -3.4285 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 -4.5221 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 31 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 6 53 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 54 1 0 0 0 0 8 24 2 0 0 0 0 8 28 1 0 0 0 0 9 31 1 0 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 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 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 18 22 2 0 0 0 0 18 48 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 69030049 > 1.2 > 5 35 66 14 65 61 7 52 28 11 46 53 16 17 37 56 13 25 54 51 50 1 21 48 9 3 58 4 23 39 6 45 31 33 43 22 10 32 38 27 55 44 20 63 42 36 18 49 41 40 8 2 19 59 47 29 60 57 12 62 15 24 64 30 34 26 > 48 1 -0.19 10 0.27 11 0.27 12 0.27 13 0.28 14 0.28 15 0.28 16 0.08 17 -0.15 18 -0.15 19 0.1 2 -0.56 20 0.1 21 -0.15 22 -0.15 23 0.51 24 0.41 25 -0.15 26 0.09 27 -0.14 28 0.16 29 -0.15 3 -0.36 30 -0.15 31 0.54 32 0.19 33 -0.15 34 -0.15 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.6 60 0.15 61 0.37 62 0.37 7 -0.87 8 -0.62 9 -0.8 > 11.2 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 cation 1 7 donor 1 9 donor 3 6 8 24 cation 6 16 17 18 19 21 22 rings 6 2 5 10 11 13 14 rings 6 27 29 30 32 33 34 rings 6 8 20 24 25 26 28 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 041D50A100000005 > 120.8814 > 65.972 > 10 15 18333731317448835204 10162869 55 18408321111817904253 106641 1 18342457053794161397 10674148 151 10663817464249647133 11115154 58 12247677184593272090 11211813 128 18412267224521104527 12120059 9 17894625916920492755 12202916 173 17967819357788144187 12664476 115 11312060928990486867 13383668 1 17676195875314130666 15274700 208 16988272191980407634 15320295 40 16443063902819409493 15347590 135 18413107234246254408 15392192 104 18407760335872002938 15728490 51 18272931648515587191 18335252 98 18413392029643855053 21130935 74 18268997475425622399 212700 22 18260551148046466667 21781055 127 13542468627107730486 21987483 16 18261392213389130786 22149856 69 18270415875511680857 24203241 11 18201432636819547663 24204213 265 13406790013653676296 335507 130 18342175587855772109 3411729 13 18339073775965917110 3991529 128 13973970930810522201 4173938 188 18130504231989092139 474113 269 15502370119473005552 5104073 3 18122907529880111544 5385378 56 18201149946577256822 54076057 127 17703794674429732150 5758199 1 17989202634297719876 59682541 35 18413388747972570145 9663363 56 11314026882183912300 9962374 69 18337389457027229141 > 649.92 38.06 2.96 1.67 42.09 2.03 0.86 7.18 21.37 -0.27 -1.32 -1.7 0.56 2.76 > 1389.634 > 359.3 > 2 5 10 $$$$