444254 -OEChem-04202400213D 87 90 0 1 0 0 0 0 0999 V2000 -0.2522 -1.1182 0.9977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -1.0970 -0.6597 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 -0.3873 -1.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6767 -0.3318 0.3156 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 -3.2077 1.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 0.0978 1.8887 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 -3.5745 0.9523 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9330 2.5484 0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5679 -3.1283 0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1481 2.6743 0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6643 1.0908 2.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9305 -1.3326 -1.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9451 3.0212 -0.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 1.8826 -1.7668 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4316 -0.0857 -0.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2362 2.7361 -0.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7722 3.7766 1.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9149 0.0011 -1.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1644 0.0674 -0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 -1.3578 -0.1647 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4387 -1.7849 1.2692 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2644 -1.4087 0.0367 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0408 -1.3140 1.6786 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6535 -1.5785 -1.1672 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0112 -1.6463 0.5969 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3186 -2.2894 0.7104 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8841 -0.1089 -0.4941 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5273 0.2597 0.3338 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5393 -2.4524 -0.1931 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0473 -1.1037 -0.7054 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6932 1.6667 0.9476 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7159 0.4847 -0.2176 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1686 1.9805 1.2296 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0283 -0.2992 -0.2112 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5291 -3.0270 -1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8400 1.7583 0.6222 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5525 -0.0463 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0475 1.8385 -0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8861 0.7118 -1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2153 0.6058 -0.5419 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6810 0.6635 -0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1875 1.8863 0.2927 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5816 2.6162 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6612 0.3121 -1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 -1.9641 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 -1.4137 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 -1.9766 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -1.7800 2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 -0.9852 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 -2.7342 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 -1.8886 1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 0.5125 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7419 -0.4431 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 -3.0858 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 0.5953 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 -1.3390 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1261 1.6983 1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4750 0.7810 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2481 3.0015 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1723 -0.8040 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0140 1.5152 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 -3.1204 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 -3.7280 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 -3.3489 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3763 -0.9014 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0952 1.7410 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 1.0170 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5411 0.1557 -2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2299 0.8468 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3846 -3.4911 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3825 1.6734 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 0.2854 2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4846 -3.9584 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3353 -3.2036 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3932 2.9367 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 2.0840 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2578 3.5294 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7863 1.1574 -2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3305 -0.5512 -2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5744 1.3613 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9027 -0.9146 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2538 3.7660 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 2.3887 -2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4380 -0.3099 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4663 3.3313 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9611 4.3083 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5246 -0.2020 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 5 21 1 0 0 0 0 5 70 1 0 0 0 0 6 23 1 0 0 0 0 6 72 1 0 0 0 0 7 26 1 0 0 0 0 7 73 1 0 0 0 0 8 36 1 0 0 0 0 8 42 1 0 0 0 0 9 29 1 0 0 0 0 9 74 1 0 0 0 0 10 31 1 0 0 0 0 10 77 1 0 0 0 0 11 33 1 0 0 0 0 11 80 1 0 0 0 0 12 34 1 0 0 0 0 12 81 1 0 0 0 0 13 38 1 0 0 0 0 13 82 1 0 0 0 0 14 39 1 0 0 0 0 14 83 1 0 0 0 0 15 40 1 0 0 0 0 15 84 1 0 0 0 0 16 42 1 0 0 0 0 16 85 1 0 0 0 0 17 43 1 0 0 0 0 17 86 1 0 0 0 0 18 44 1 0 0 0 0 18 87 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 35 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 27 39 1 0 0 0 0 27 52 1 0 0 0 0 28 31 1 0 0 0 0 28 37 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 32 58 1 0 0 0 0 33 38 1 0 0 0 0 33 59 1 0 0 0 0 34 40 1 0 0 0 0 34 60 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 43 1 0 0 0 0 36 61 1 0 0 0 0 37 41 2 0 0 0 0 37 65 1 0 0 0 0 38 41 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 40 42 1 0 0 0 0 40 69 1 0 0 0 0 41 44 1 0 0 0 0 42 71 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 M END > 444254 > 1.2 > 1 15 38 28 13 31 39 41 4 26 27 43 22 2 40 24 29 10 17 11 35 36 33 44 3 32 9 16 14 23 30 20 21 34 25 12 19 18 5 6 37 7 8 42 > 58 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 -0.68 18 -0.68 19 -0.9 2 -0.56 20 0.27 21 0.28 22 0.28 23 0.28 24 0.28 25 0.56 26 0.28 27 0.28 28 0.41 29 0.28 3 -0.56 30 0.56 31 0.28 32 0.28 33 0.28 34 0.28 36 0.28 37 -0.29 38 0.42 39 0.28 4 -0.56 40 0.28 41 -0.28 42 0.56 43 0.28 44 0.42 5 -0.68 55 0.36 6 -0.68 65 0.15 7 -0.68 70 0.4 72 0.4 73 0.4 74 0.4 77 0.4 8 -0.56 80 0.4 81 0.4 82 0.4 83 0.4 84 0.4 85 0.4 86 0.4 87 0.4 9 -0.68 > 13.4 > 37 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 17 acceptor 1 17 donor 1 18 acceptor 1 18 donor 1 19 cation 1 19 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 1 9 donor 6 2 20 21 23 24 25 rings 6 28 31 33 37 38 41 rings 6 3 22 26 27 29 30 rings 6 8 32 34 36 40 42 rings > 44 > 19 > 0 > 0 > 0 > 0 > 1 > 1 > 0006C75E00000001 > 120.193 > 188.027 > 10 15 15719110266803618150 11409948 41 16199603372998816478 11828532 37 10663519552786697925 11991303 11 16056584504941694517 12120059 9 13262399969409522809 12522641 24 18261390002388139554 13383665 225 18261407632705923118 13560911 43 14490193808498584702 13811026 1 18341898502076720174 14040222 383 18041564757592681459 14294032 229 17967812717705635028 14394314 77 18335985281958179949 14664723 55 18408895048651200204 14849402 71 18409165524549176473 150020 25 18060143154480902166 15064981 194 17970361509838239862 15082195 135 17703792466753303154 15276724 80 18260541178503518159 1577012 14 18410567367414235963 16112460 7 18260828168244740475 17686467 74 18335418002898360749 20105231 36 12967122836136361021 2026 5 11167678563889927660 21033648 29 18200300148442668576 21792961 116 17489315170039768810 23576562 1 17488168490864526253 24771293 8 18334573547455123861 25269216 80 17560506409698673711 3178227 256 13767926832315741814 3918712 181 18339074875208883385 4073 2 18409730660472419283 4093350 32 18202001010709424086 4098825 35 18200877279581678614 4173938 188 16950852492273788243 4197921 191 18200311014393143737 44280117 145 18124033687843928766 44802255 64 17632857555976829759 4516262 110 18262509288161105127 4616759 239 18041277772684367427 5718773 13 9151172056187775019 5758199 1 18113616789515884099 5776283 40 18342736347254521185 6691757 9 16660644107082986435 6703917 75 18202286871285482923 > 794.87 30.75 3.75 1.56 2.09 0.13 0.08 23.89 -5.43 -2.17 0.85 2.58 -0.16 -0.22 > 1651.844 > 441.3 > 2 5 10 $$$$