60185223 -OEChem-04232422513D 72 77 0 1 0 0 0 0 0999 V2000 -6.6406 3.9496 -0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 -2.0192 2.1801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 2.1160 0.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 -5.1089 -1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6603 2.1517 -1.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0804 1.5939 -0.1478 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 0.0610 0.9843 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1036 -3.1393 0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 0.2036 -0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3780 1.0063 -1.1397 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 0.4338 0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 1.3438 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 1.1636 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 0.6983 1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6763 -1.0877 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 -1.8627 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 2.9007 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8426 -1.4291 0.8651 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7669 -1.9016 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 3.2301 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -3.1935 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -2.0796 2.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9372 2.2204 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3148 4.6500 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 0.8923 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1406 -1.7087 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3067 2.6298 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7193 4.9232 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 -4.2880 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 -2.7955 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3827 -4.0655 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2001 0.7516 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3647 1.9880 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 0.1845 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5543 -6.3851 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4628 3.1157 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9135 -1.1433 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 2.2262 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 0.8537 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 0.5430 1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 1.9941 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 0.2606 2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 1.7721 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7932 3.6638 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 2.9726 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 -1.7305 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7762 3.1871 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 -3.9289 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0549 -3.1376 2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9425 -1.5835 3.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 1.2160 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9767 2.1773 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 4.7574 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6147 5.3903 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6011 -0.7339 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0729 1.9502 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3432 2.5810 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7419 4.9289 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0593 5.9058 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 -5.2505 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9915 -2.6364 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 -0.7814 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 -2.4407 3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -6.3873 -2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 -6.7370 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3307 -7.0951 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 3.7618 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8562 3.7331 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 2.7740 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3618 -1.9320 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9818 -1.3134 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7253 -1.2481 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 2 63 1 0 0 0 0 3 25 2 0 0 0 0 4 31 1 0 0 0 0 4 35 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 25 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 48 1 0 0 0 0 9 25 1 0 0 0 0 9 32 1 0 0 0 0 9 62 1 0 0 0 0 10 34 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 29 1 0 0 0 0 22 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 28 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 30 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 M END > 60185223 > 1 > 4 70 85 11 92 107 112 68 36 143 102 75 82 67 74 87 135 52 109 101 77 47 86 72 51 141 89 131 145 24 38 19 114 132 25 91 88 84 139 9 118 58 128 55 7 26 142 6 28 130 15 120 122 73 146 106 20 119 127 14 93 1 134 10 108 32 116 71 104 13 62 29 59 78 79 121 137 117 129 96 23 94 147 49 144 105 43 8 90 53 81 33 44 136 12 100 124 126 17 140 56 45 2 63 16 113 110 60 46 22 21 123 69 41 50 103 97 5 111 48 54 99 57 76 40 34 37 83 65 133 30 98 18 3 125 31 66 138 64 115 95 61 80 27 39 42 35 > 39 1 -0.56 10 -0.41 11 0.16 12 0.21 13 0.21 14 0.3 15 -0.16 16 -0.33 17 0.27 18 0.48 2 -0.68 21 -0.15 22 0.28 25 0.69 26 -0.15 27 0.28 28 0.28 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.06 33 -0.04 34 0.11 35 0.28 36 0.18 37 0.18 4 -0.36 48 0.27 5 -0.02 55 0.15 6 -0.69 60 0.15 61 0.15 62 0.37 63 0.4 7 -0.66 8 0.03 9 -0.49 > 9.4 > 16 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 cation 1 8 cation 1 8 donor 1 9 donor 4 6 11 12 13 rings 5 5 10 32 33 34 rings 5 8 15 16 19 21 rings 6 1 20 23 24 27 28 rings 6 19 21 26 29 30 31 rings 6 7 11 14 15 16 18 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03965A8700000004 > 102.2077 > 81.384 > 10190206 1 18335697303519450396 10673678 19 18193281784326963705 11062273 19 17473254376127818717 11115154 58 17903630023936561143 11297750 10 17842836891294547904 11386260 185 17405685461587347703 11445158 3 17683508546967746263 11991303 11 18410012117925440437 12788726 201 18336821012945642027 13540713 4 17702933872678602400 13540713 5 18187912976955187218 13690498 29 18198624534754083383 13757389 114 18411142454750297709 13782708 43 17344918640258036174 13911987 19 18269837515469173297 14068700 675 18047749583840055964 14114211 80 18269564831926481409 14294032 229 18411144644782497057 14347332 77 18268147737905957302 14400156 350 17830447281168066117 14556957 393 17974020727685333084 14790565 3 18339358553340013505 14955137 171 17757565418512876187 15198563 99 18196091268990822895 15276724 80 18196944485328937236 15320295 44 18337959004071600878 15400415 2 18124869063515370601 15444296 8 18057044833703452639 15705408 1 17256789618021913943 15927050 60 18339640049306510951 16090146 7 17914056399990526274 18365409 1 18410575111314104917 19301676 85 17766861433134224118 19319366 153 17697292055478733813 21133410 127 17755587036286405293 21583282 1 17750810860848208006 25147074 1 18114449103223791322 3103668 31 18339355392449805831 3388396 114 17398411087466183140 3610482 184 17969241048056242540 4046055 25 18049440645223420615 4058900 60 18126291831229156641 5171179 24 17984701379227076009 5265222 85 18340768140010424497 6036956 94 17466524703763198852 6058803 2 18188472632542416778 6700243 42 17768850719580767604 9658208 31 18271794718484375712 > 707.19 16.13 8.08 1.35 17.87 6.57 -0.43 -15.79 5.74 -18.5 3.09 1.43 0.47 -3.99 > 1534.607 > 388.9 > 2 5 10 $$$$