68606029 -OEChem-04262423333D 58 61 0 1 0 0 0 0 0999 V2000 -2.6127 0.0869 -1.9673 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9986 2.1785 1.8215 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2165 0.2484 1.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 4.5923 -0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 1.8197 -0.2688 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 0.5924 1.3593 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6099 4.6029 1.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 1.3938 -0.4212 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9158 0.1519 -1.3099 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8525 3.1248 -0.8451 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4509 1.3861 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 -1.1918 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4855 1.0290 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5803 3.1459 -2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4793 -0.6595 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 -0.3524 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 1.1877 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 4.1825 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3821 -1.5169 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1387 -2.0975 -1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4269 -1.6306 -1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7541 -0.0543 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1804 -1.0343 1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 -2.7477 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 -3.3285 -1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 -2.2976 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 -3.6536 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1034 -1.9976 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4725 -0.2421 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8092 -1.0146 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -1.3904 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 -2.1627 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 -2.3507 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 2.1926 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 0.3990 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 3.3683 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6895 0.7075 2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 3.0443 -2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 4.0992 -2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 2.3462 -2.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 1.4488 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 2.0249 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 -0.9000 1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 -1.8577 -2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5556 -1.8844 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1122 -0.8209 2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -3.0034 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0358 -4.0332 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9434 -3.0417 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 -4.6117 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -2.5039 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 4.2373 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 5.2984 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4359 0.4980 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 -0.8799 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8046 -1.5371 2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6241 -2.9110 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9025 -3.2451 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 37 1 0 0 0 0 7 18 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 36 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 23 2 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 28 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 68606029 > 1 > 1 11 19 12 5 9 10 7 17 20 21 18 22 16 6 4 8 14 13 15 2 3 > 49 1 -0.33 10 0.36 11 0.57 12 -0.14 13 0.57 15 0.1 16 0.12 17 0.2 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 37 0.37 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.37 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.55 7 -0.8 8 0.36 9 0.37 > 7.8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 6 12 19 20 24 25 27 rings 6 15 16 21 23 26 28 rings 6 22 29 30 31 32 33 rings 7 1 6 8 9 11 15 16 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 9 > 0416D84D00000001 > 143.3396 > 45.678 > 1100329 8 18196370544654893327 11115154 58 17841676718583295173 11578080 2 17462287932888398391 12422481 6 17845102791580908275 12553582 1 18340483465409633588 12788726 201 18408888413163714996 13140716 1 18340206293463106912 13782708 43 17750241481830463227 13965767 371 17195487025561444193 14713325 29 18121776128372824500 14955137 171 18410012169381009207 15324884 4 17534322716876931837 15840311 113 17274556360074438675 15927050 60 17693101081339778847 17349148 13 18339375131312655739 17909252 39 13481710829626235529 1813 80 18412268354087051108 19784866 34 9439410111878084019 20028762 73 18130226068290664479 20739085 24 18341624740555298309 20771845 140 17059510654921197471 3027735 51 18122049919347139548 392239 28 18341057336864106099 469060 322 18263372403918126786 508706 21 17905612099518850726 5265222 85 16960997900295801372 > 650.42 9.19 5.27 1.81 1.72 5.47 -0.27 -9.21 2.81 0.92 -0.62 -0.55 0.17 0.09 > 1401.558 > 354.5 > 2 5 10 $$$$