442439 -OEChem-05102422263D 77 81 0 1 0 0 0 0 0999 V2000 3.7982 -0.7377 -0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 -2.3423 1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4268 0.3580 0.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7263 -0.1109 1.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 -3.5511 -0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -5.3103 -0.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3350 -0.3072 -1.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4279 1.6370 -2.9973 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2969 3.4809 -1.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -3.9716 1.5229 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 0.4987 0.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 4.3129 1.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 4.5768 0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7677 -0.5340 -3.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6676 -1.3600 -1.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -1.7224 0.3222 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2932 -3.0915 -0.3501 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4131 -4.1219 0.3577 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1842 -0.5901 -0.2261 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7351 -1.3227 0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9368 -0.1964 -1.4959 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9964 -3.5789 0.5597 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5977 1.2365 -1.9096 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7952 2.2046 -0.7424 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0425 1.6983 0.4959 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1323 -4.5421 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3280 2.5529 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 0.7337 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 0.2166 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 2.1103 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6516 1.0772 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 2.4576 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 1.3114 0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2309 2.9774 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 2.6966 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 3.3600 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2314 0.5981 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4312 0.3551 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1849 0.1835 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5840 -0.3024 -1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3380 -0.4737 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5375 -0.7168 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5915 -1.7502 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 -1.7418 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -3.0204 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 -4.3890 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 -1.5210 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -1.1641 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 -0.8785 -2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 -3.4050 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 1.2916 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8648 2.3207 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 1.7267 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -4.6969 2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 -5.5082 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 3.5920 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3943 2.5331 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7926 2.1568 2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8868 -3.6626 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -5.0866 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5243 -1.2414 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2888 1.0019 -3.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 3.3958 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 -4.5985 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7559 -0.8470 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 2.5074 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0114 1.4077 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7257 3.3161 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 2.6583 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 0.6650 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0427 0.3660 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 4.8108 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0345 -0.7665 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0082 -0.1778 -3.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1523 -2.4825 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0050 -0.8824 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4290 -2.2470 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 17 1 0 0 0 0 5 59 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 21 1 0 0 0 0 7 61 1 0 0 0 0 8 23 1 0 0 0 0 8 62 1 0 0 0 0 9 24 1 0 0 0 0 9 63 1 0 0 0 0 10 26 1 0 0 0 0 10 64 1 0 0 0 0 11 31 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 72 1 0 0 0 0 13 36 2 0 0 0 0 14 40 1 0 0 0 0 14 74 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 18 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 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 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 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 65 1 0 0 0 0 30 34 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 32 34 2 0 0 0 0 32 36 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 33 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 70 1 0 0 0 0 39 41 2 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 41 42 1 0 0 0 0 41 73 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 M END > 442439 > 1.2 > 1 91 79 32 29 78 39 26 73 99 101 108 24 98 21 45 49 89 95 132 43 47 80 133 105 107 30 113 118 115 71 109 67 90 48 131 28 75 59 23 68 93 66 88 37 82 74 53 117 63 55 100 15 36 126 86 77 9 83 123 35 121 46 62 122 70 114 104 18 27 31 50 97 72 85 84 110 25 13 56 17 41 51 112 106 111 116 64 119 128 40 103 54 12 52 102 34 130 125 127 76 38 129 6 60 120 96 58 124 14 42 57 33 20 7 94 65 92 134 87 22 8 81 61 11 69 4 16 5 2 19 10 44 3 > 55 1 -0.56 10 -0.68 11 -0.36 12 -0.53 13 -0.57 14 -0.53 15 -0.36 16 0.28 17 0.28 18 0.28 19 0.56 2 -0.56 20 0.56 21 0.28 22 0.28 23 0.28 24 0.28 25 0.28 26 0.28 28 0.08 29 -0.15 3 -0.56 30 -0.15 31 0.08 32 0.09 33 0.42 34 0.08 35 0.06 36 0.42 37 -0.14 38 -0.15 39 -0.15 4 -0.36 40 0.08 41 -0.15 42 0.08 43 0.28 5 -0.68 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.15 66 0.15 7 -0.68 70 0.15 71 0.15 72 0.45 73 0.15 74 0.45 8 -0.68 9 -0.68 > 10 > 26 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 13 acceptor 1 14 donor 1 15 acceptor 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 8 donor 1 9 acceptor 1 9 donor 6 11 31 32 33 35 36 rings 6 2 16 17 18 20 22 rings 6 28 29 30 31 32 34 rings 6 3 19 21 23 24 25 rings 6 37 38 39 40 41 42 rings > 43 > 11 > 0 > 0 > 0 > 0 > 1 > 25 > 0006C04700000001 > 147.6072 > 132.121 > 10985338 15 16844706730022920242 11991303 11 17749671912419523083 12107183 9 9222937162863194005 12120059 20 18336543945401917027 12144603 126 18272097063856884977 1361 2 18408327692108857800 13617811 41 18335980955987187337 13692114 37 18411414034365107162 13782708 43 17060330847234017965 14068700 686 18114178580197485437 14767858 380 18409733953973077532 15082195 135 18262515884260349440 15320295 44 18196095434576388614 15361156 5 18336550418223677593 15538507 32 18341331188156925089 15705408 1 17758697559323731078 19319366 153 18336538356874478487 21033648 29 12973892545891851884 21360443 126 18188209926145099018 22149856 69 18200597995343900505 22899556 105 18200606783021385774 23516275 137 17202229406920267631 23522609 53 17987542350091304313 23559900 14 17836074577336025216 24771750 20 17827367888569841565 3103668 31 17903929094682373530 3504750 166 16388448626396359866 437795 51 18409728504181863631 44880168 125 16343412921857424245 4573279 73 18340206293246055919 5912855 24 18127135165290421297 6058803 2 17906176144182186200 86090 222 18200299030828324584 > 796.88 22.16 6.06 1.8 30.92 4.01 -1.14 1.44 -13.22 -4.92 2.03 -0.57 -0.31 -1.53 > 1720.962 > 431.6 > 2 5 10 $$$$