70666045 -OEChem-04162416213D 49 52 0 1 0 0 0 0 0999 V2000 6.3252 0.7675 1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 -2.7698 -0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 -1.8755 0.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 1.2784 -0.7556 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 0.6790 -2.1041 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 2.9520 0.3189 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 2.4773 1.2209 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -0.0867 -0.9106 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2945 0.7459 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 1.9724 -2.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 1.1049 -2.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4293 -0.5830 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 1.6695 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0181 0.7376 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3295 0.3309 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6462 -1.9527 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 1.2029 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 -0.5970 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4466 -0.1247 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 -2.4082 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6637 -1.4943 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 0.2991 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9775 -1.4785 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2036 3.2825 0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1098 -1.0296 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 -3.1456 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1713 -1.9545 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -0.9623 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 1.5872 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 0.1111 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 2.9297 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 2.1907 -2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 0.2259 -3.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 1.6758 -3.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 0.0932 -2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 1.4010 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 -2.6772 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 -0.9036 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9325 -3.4745 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0851 0.6327 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 -1.8620 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 4.3079 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0369 0.2791 2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7846 -4.2049 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 -3.0580 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 -2.5980 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9223 -2.6731 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7593 -2.3024 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6532 -0.9806 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 43 1 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 35 1 0 0 0 0 6 13 2 0 0 0 0 6 24 1 0 0 0 0 7 17 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 24 42 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 70666045 > 0.8 > 1 4 38 40 35 7 18 31 39 15 34 36 19 21 12 28 32 11 30 22 5 10 42 20 29 26 3 27 9 16 6 43 2 23 8 25 24 17 13 44 33 41 14 37 45 46 > 35 1 -0.53 10 0.37 11 0.27 12 -0.14 13 0.41 15 -0.15 16 -0.15 17 0.31 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.47 25 0.08 26 0.28 27 0.28 3 -0.36 35 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.45 5 -0.9 6 -0.62 7 -0.62 8 0.41 9 0.37 > 5.2 > 11 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 3 4 6 13 cation 3 6 7 24 cation 6 12 15 16 19 20 21 rings 6 14 17 18 22 23 25 rings 6 4 5 8 9 10 11 rings 6 6 7 13 14 17 24 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0436473D00000001 > 110.9408 > 56.002 > 10319926 262 18058171631495660374 11370993 144 18056192471847654318 114674 6 16033249891382379231 11552529 35 18342161259907935358 11578080 2 18114731733294367677 12422481 6 18191596241517112691 12523318 42 18342738481489218001 12553582 1 18127432231024250719 12633257 1 17203045287101565266 12788726 201 18268170779999071645 12892183 10 18342736274324082574 13004483 165 18411977000938669613 13583140 156 17845636072422365088 13994607 96 11671773918764664213 14178342 30 18339369539233107396 14341114 176 18272369742323796552 14420673 8 17836089970694576910 14844126 61 18412258428781666259 14848178 5 18113618992839303763 14950920 106 18197765610704885336 15003188 33 8646478666330016458 15188451 53 18334006181737362234 15475509 8 11747520349109031513 16120349 306 18263924332743296219 17349148 13 17603310332431344960 17780758 139 18338228255096217464 1813 80 17603868888590985614 18222031 100 17458347412474527852 19319366 153 17252887446579998551 19377110 9 18334860545849811216 20511986 3 18187920707500557156 20642791 105 18336549322774914741 21033648 29 16415217662881524283 21673915 165 18408882911073537394 21756936 100 17631150019035171656 23366157 5 17834121123415873565 235170 7 12685675269368846082 23559900 14 17843145631082596764 3004659 81 18188786040268027095 339767 52 18260260863004667627 3459 110 17346021402922093970 3882209 13 16982908903357490623 392239 28 18198608012578742152 463206 1 18192430990129247371 474144 1 18043547194253060510 5104073 3 18269543963196621466 56616090 89 18259980483455698392 5924683 9 18411417272168639457 6371380 46 17189825550042957276 7064713 232 18268436728505398924 7288768 16 13973961017150374927 7970288 3 17313386691082804594 > 518.12 13.01 3.46 1.73 8.02 0.08 1.13 7.94 -6.98 -3.15 -0.01 1.3 -0.8 -1.7 > 1130.157 > 278.9 > 2 5 10 $$$$