25010688 -OEChem-09272321113D 63 66 0 0 0 0 0 0 0999 V2000 5.2317 -0.6505 1.2649 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 -4.9962 -0.4646 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -3.3668 0.2244 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 -3.3676 -1.8156 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 1.6489 -0.6381 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 0.7452 -0.4259 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 0.6826 0.2954 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8028 0.1413 0.7651 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 0.5409 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 2.5802 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2305 -0.1864 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 1.8528 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 2.3435 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4115 0.0513 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 1.5937 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2912 1.3566 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7074 0.8429 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5979 -0.7351 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 1.4992 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 -1.4549 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0123 1.0008 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 -1.4894 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7549 0.3583 2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0923 0.5786 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7104 2.8278 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 -2.8870 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7412 -2.8611 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1588 1.8128 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 -3.5736 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8539 3.6288 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0787 3.1218 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 -3.6396 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2935 -0.1925 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 0.9043 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0429 3.0746 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 3.3644 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 -0.6791 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 -0.9725 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 2.5908 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4684 1.4903 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 2.5229 -2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 3.3333 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5742 -0.9293 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1518 -0.1478 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 0.6494 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 2.1595 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 0.7835 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 2.3093 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6233 1.8687 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9157 0.9278 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -1.0143 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8341 1.4195 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5793 -0.1730 2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8373 -0.0403 2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1595 0.3592 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2574 1.6524 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9138 0.0350 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 3.3097 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6205 -3.4175 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1291 1.4326 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 -4.6591 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 4.6505 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9693 3.7410 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 17 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 22 26 2 0 0 0 0 22 51 1 0 0 0 0 23 52 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 24 57 1 0 0 0 0 25 30 1 0 0 0 0 25 58 1 0 0 0 0 26 29 1 0 0 0 0 26 32 1 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 31 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > 25010688 > 1.2 > 1 6 31 42 11 46 56 45 48 34 60 23 25 38 3 16 43 57 19 2 17 55 22 27 14 53 29 49 40 51 41 7 28 37 52 21 39 8 33 58 13 35 12 61 5 18 36 4 24 26 10 30 59 54 44 47 9 32 50 20 15 > 38 1 -0.2 10 0.27 11 0.27 12 0.27 13 0.27 14 0.27 16 0.37 17 0.27 18 0.1 19 0.1 2 -0.34 20 0.1 21 0.1 22 -0.15 23 0.27 24 0.27 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 1.16 4 -0.34 5 -0.81 51 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.57 8 -0.81 9 0.27 > 9.6 > 8 1 5 cation 1 6 cation 1 7 cation 1 8 cation 6 1 7 18 19 20 21 rings 6 18 20 22 26 27 29 rings 6 19 21 25 28 30 31 rings 6 5 6 9 10 11 12 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017DA20000000001 > 85.9103 > 40.631 > 10165383 225 18410574033246197072 10258939 38 17676199161407990109 10411042 1 17977663105425677642 11135926 11 18337381725716805597 11513181 2 18202279230233274486 11578080 2 17700394061354053560 13533116 47 18413106143931241569 1361 2 18408884052996631457 14028597 1 17774731887535933081 14294032 229 18057045928889229987 14394314 77 18412828019382676857 14790565 3 18410569617892813548 15297060 5 18270679887272334680 15328684 2 17489314023905467971 15721738 202 18339642244050344849 16990366 60 17901098625825600658 16992610 120 18263658423836329516 19301679 30 18187647960425386741 19315958 150 18408046204679560785 19319366 153 18272362070805116022 1979834 28 18334300859554368949 21133410 38 18343861135224211463 21197605 99 18408042922639030363 21585482 310 17531546308409568171 21623969 137 18334295349448795289 22224240 67 18341610464353616405 3178227 256 18409163282406968986 4093350 32 17489591143263191198 5104073 3 18337677387176632297 9982175 49 17898850420360887565 > 620.65 18.95 5.25 1.22 42.78 5.28 0.08 -11.55 9.15 -7.41 -1.2 1.14 0.11 -0.44 > 1296.833 > 357.3 > 2 5 10 $$$$