60186812 -OEChem-05072417423D 63 67 0 1 0 0 0 0 0999 V2000 3.6288 -0.0192 1.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9951 1.8664 -2.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8155 -0.4860 -0.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4874 4.8219 0.9212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 -5.1910 0.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 0.5355 0.1848 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 2.9522 0.0695 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2606 -0.3728 0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 1.1714 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 1.1863 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 0.6743 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1306 0.1782 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4146 2.5551 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4042 0.6864 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8144 2.1209 -0.0576 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1881 -1.2336 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 -0.0040 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 -1.5544 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9577 -0.5983 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 2.4983 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 4.1045 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 -2.2874 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6979 -0.2833 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7733 -1.7974 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 0.4529 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0074 -2.8721 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -3.6091 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0443 -1.3706 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1185 0.7264 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 4.4630 1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 -3.8952 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 -5.4192 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2842 2.1712 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 0.5801 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -0.2553 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 1.4144 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 3.2948 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7116 2.5358 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 2.3095 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 -0.9812 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6126 3.5814 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6343 2.1469 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 -2.0954 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1519 -0.3985 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9736 0.6765 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0423 -1.0712 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 -2.3829 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 -2.4560 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 1.3915 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1298 0.0689 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0732 -3.0422 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -4.4160 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6613 -2.2547 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8537 -0.9050 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 1.2493 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7853 1.3674 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 3.7017 2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5816 4.5749 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 5.4192 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 2.1140 -3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0161 -6.5018 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3998 -5.0904 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 -4.9778 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 20 1 0 0 0 0 2 60 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 21 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 18 26 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 30 1 0 0 0 0 22 27 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 51 1 0 0 0 0 27 31 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 60186812 > 1 > 1 3 4 7 10 6 2 9 5 13 11 14 16 12 8 15 > 33 1 -0.57 10 0.22 11 0.22 12 -0.16 13 0.3 14 -0.33 15 0.48 17 0.57 18 -0.15 19 0.06 2 -0.68 20 0.28 21 0.57 22 -0.15 23 0.26 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.56 30 0.06 31 0.08 32 0.28 4 -0.57 43 0.15 5 -0.36 51 0.15 52 0.15 6 -0.51 60 0.4 7 -0.66 8 0.05 9 0.16 > 7.4 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 4 6 9 10 11 rings 5 8 12 14 16 18 rings 6 16 18 22 26 27 31 rings 6 3 19 24 25 28 29 rings 6 7 9 12 13 14 15 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 039660BC00000001 > 90.0425 > 61.084 > 10411042 1 18122065574377177303 10483366 6 18336812174947672895 1100329 8 18339367495609331251 11049842 53 17833022393329065526 11135609 149 17548112885970638551 11135609 187 18047461237016703853 11513181 2 17984694520117215118 11552529 35 18408884044949801382 12107183 9 18052841401199669483 12293681 25 17835491063115814975 12788726 201 18333731342527491170 13140716 1 18268149931927188531 13631057 29 18264776643950470054 138480 1 16464739335172222163 13911987 19 18263349301627158773 13955234 65 17115518891838105131 14251757 5 18410013243175281882 14363568 33 17545337726900192882 14790565 3 17907302044257722970 14866123 147 18410577314427170531 15042514 8 18337112383991433827 15230672 131 17977391530533272046 15250474 111 18260257530986259194 15361156 5 18131347531959630380 15439362 3 17255678595212221428 15927050 60 17694223271011932493 17492 89 17690000454719356203 19958102 18 18192429659158221926 20511986 3 17821998788839191632 20775438 99 17260704923215259703 21033650 10 17486790584443304380 21049683 271 17542515271903572788 21120745 212 18195549183815094692 23559900 14 18124307461437238473 23569943 247 14763236523852364116 283562 15 18197775510378317681 3178227 256 18263945344667014451 4409770 3 18334572439216489087 484989 97 18261946471251235431 5309563 4 18050852409807162734 6700243 42 17769697309775822798 70251023 43 17830174958565930387 79837 15 18266748982267347930 9981440 41 18120378653167537833 > 614.26 11.03 6.77 1.2 22.49 2.91 0.2 4.07 0.68 -11.43 -2.13 -0.18 -1.11 0.06 > 1333.874 > 335.9 > 2 5 10 $$$$