4131581 -OEChem-04162415323D 55 57 0 1 0 0 0 0 0999 V2000 -4.2066 0.0689 0.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 2.8608 -1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8722 -2.0976 -0.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 -0.1843 -0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8897 -0.0661 0.8943 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5992 -2.1362 -0.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 1.6020 0.7792 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 0.9554 0.8440 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 1.0953 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 1.8859 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0648 2.1666 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 0.8327 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4492 0.5570 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 1.8217 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 0.8277 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 2.4085 -1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 1.3551 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7855 -1.1152 0.2869 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3371 2.1407 -2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 0.7352 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2615 -2.3016 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2936 -1.0071 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3242 0.1702 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6049 0.5398 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 -0.9742 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7056 -0.2349 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2449 -1.7488 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5255 -1.3792 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3034 -2.1102 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7847 -3.3753 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3436 -3.2929 -1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 -0.0552 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 1.8435 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 2.7887 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 0.4337 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 3.0238 -2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1188 1.1696 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5243 -1.2445 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8185 2.5476 -2.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 -3.2485 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5317 -2.2155 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1681 -2.3440 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 1.7722 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7591 1.4289 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1850 -1.3233 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7008 0.0577 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0350 -2.6251 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6758 -1.2344 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6694 -2.0812 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4115 -3.4275 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4049 -4.2602 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8773 -3.4179 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7233 -4.0201 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9226 -3.0258 -2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3085 -3.7744 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 11 2 0 0 0 0 3 22 1 0 0 0 0 3 29 1 0 0 0 0 4 20 2 0 0 0 0 5 22 2 0 0 0 0 6 28 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 4131581 > 1 > 1 117 71 53 128 124 25 56 73 75 121 112 50 96 20 45 13 80 98 6 125 103 62 30 97 64 95 7 130 88 91 90 92 66 14 65 51 123 100 28 113 17 16 3 122 111 120 68 48 33 105 78 69 104 26 34 59 110 55 107 115 79 127 109 18 131 118 8 126 35 57 77 32 93 19 2 39 87 74 42 85 52 89 99 108 24 11 40 12 4 86 44 21 101 54 72 76 82 47 119 102 31 9 81 58 94 22 129 49 15 70 41 37 46 106 63 29 67 60 83 38 84 114 23 27 61 116 10 5 43 36 > 39 1 -0.36 10 0.09 11 0.54 12 0.08 13 -0.18 14 0.36 15 -0.04 16 -0.15 17 -0.15 18 0.34 19 -0.15 2 -0.57 20 0.57 22 0.66 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.43 31 0.28 32 0.15 35 0.15 36 0.15 37 0.15 39 0.15 4 -0.57 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.36 7 -0.47 8 -0.55 9 0.03 > 10 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 6 23 24 25 26 27 28 rings 6 7 9 10 11 13 15 rings 6 9 10 12 16 17 19 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 003F0AFD00000001 > 97.664 > 45.706 > 10 15 14620516774270757177 10740516 88 18339090375171341867 11393246 34 18410292514812768055 11408170 108 18271807956602483079 12539745 222 17917998261499374017 13540713 5 16372947947479730113 13668630 136 18341049628087912218 13673619 4 18408885148361374745 13690498 29 17676202459953007653 13782708 43 18410849984103050936 14117953 113 18041548248698419591 14294032 229 16879053154451538285 14556957 393 15502660360177352974 14747282 305 17988917886292654167 14767858 380 16443062794327678008 14931854 50 16877935040760362977 15152005 77 18201717366964783159 15183329 4 14923950033623260408 15198563 99 17313373514365616957 15326921 28 14044635305359953970 15352257 5 18413109446602797650 15461852 350 17967253067025022384 15510800 12 18336273435134133091 16993089 31 18271811185768660398 16994733 274 11025793228243939141 18335252 98 18413669128724182728 18603816 31 17988916830258083295 18643901 69 18260831492860449175 19438510 23 9871478629419714589 2026 5 18413388722250927719 21267235 1 17822008757722192505 21304304 249 18339079401919693263 21307412 95 17968097581896884195 21623969 137 17989489598279324414 21792965 326 13335003985982329415 21792965 96 18041564629814853317 23559900 14 18040432179782261572 23569917 315 18265900345262468315 23576562 1 16082497872632432031 255183 451 18260828241059406789 3633792 109 13695854905565791904 4339292 15 18260820501912927954 44880568 143 18041842801782436828 504843 32 12829791612918194432 5104073 3 12751240285884021604 5372103 7 11963388544320014554 5758199 1 10663830684876356513 58083652 198 16128074703276366880 5937810 71 12468624007978107687 6009941 240 18059014956566811017 6058803 2 14258500444590617545 636775 72 9079122159386116167 636775 8 18270690766999742550 999808 66 18343581828408587980 > 592.79 27.17 3.46 1.46 14.36 1.61 0.28 33.92 4.36 -2.28 1.7 -0.38 -0.55 2.94 > 1264.975 > 328 > 2 5 10 $$$$