54683802 -OEChem-04232418313D 53 55 0 0 0 0 0 0 0999 V2000 1.9033 -2.1313 1.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 -0.3733 -2.5176 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 -3.1126 -1.5679 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6848 2.3127 -0.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7855 2.4605 1.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 0.6280 -1.1785 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 -2.2408 0.2444 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5085 0.6662 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 -0.2705 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4925 -1.3081 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 -0.3141 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 1.6086 -2.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -1.2752 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8649 -2.5796 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -3.1244 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 -2.3208 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5101 1.6201 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -0.2301 2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 -1.2345 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5655 2.9671 -1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1771 1.6462 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 0.7210 2.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7904 -0.0653 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 -1.1605 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2617 1.1780 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3165 1.2521 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9000 0.0829 1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 2.1489 -1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8661 2.4489 1.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2473 1.6548 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7706 1.2760 -3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 -2.4994 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6950 -3.2969 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -3.2568 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 -4.1017 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8215 2.3591 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 -0.9392 3.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6033 -1.5239 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 2.9077 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 3.3866 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8317 3.6796 -2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 2.3872 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 0.7359 3.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 -0.1837 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8896 -2.0652 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 0.0638 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2178 -2.7700 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 1.6418 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 1.6571 -2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 3.1515 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1103 3.4928 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5778 1.9805 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7659 1.9974 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 47 1 0 0 0 0 2 11 2 0 0 0 0 3 16 2 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 13 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 12 20 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 27 2 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 46 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 54683802 > 1 > 1 75 54 13 68 70 21 27 11 73 20 24 59 7 53 19 82 64 57 16 42 78 80 49 17 48 83 12 22 23 52 66 43 65 69 6 72 5 58 47 45 32 18 67 30 74 8 60 14 34 25 62 26 71 15 9 2 76 77 28 56 33 10 36 61 63 50 40 3 51 55 31 81 38 41 37 4 39 35 79 44 46 29 > 37 1 -0.53 10 0.03 11 0.62 12 0.3 13 0.05 14 0.14 15 0.3 16 0.62 17 -0.15 18 -0.15 19 -0.14 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.28 29 0.28 3 -0.57 36 0.15 37 0.15 38 0.37 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 5 -0.36 6 -0.48 7 -0.73 8 0.12 9 0.03 > 8 > 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 19 23 24 25 26 27 rings 6 6 8 9 10 11 13 rings 6 8 9 17 18 21 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0342689A00000001 > 95.8606 > 45.702 > 10670039 82 18337964488101012934 10674148 151 18115035221133017276 11578080 2 17344637161371045068 11720765 8 16914273758493582150 11725454 13 17203039820172881806 11796584 16 11098393942097288178 12363563 72 12035448311579842995 12422481 6 18041560235218802725 12633257 1 18333729134798425125 12655387 17 16009889213069298589 12788726 201 17540824223057859690 12925494 130 17761219813349909537 12978246 48 18260546744707774149 13257819 101 16844441821051217680 13726171 33 18123778570506773264 13965767 371 18336262340753046071 14341114 328 18186806919295747285 14395042 24 18191026910471878803 144659 39 17969489429998843361 14537116 161 14619664485899481617 14739800 52 17833543879816533384 15163728 17 18131635599141596826 15274700 34 17821736014583254605 15297060 5 18055665938436944860 15475509 8 18259993691402955798 1979834 28 18264779770275607437 20715895 44 17824525389261161373 20739085 24 17385988586810963046 21033648 29 17845928632788489184 21302155 148 18412545435533868217 21315764 21 14475851667098701341 22149856 69 18269575896695523251 23559900 14 18200325307422013837 2838139 119 17130407199065845224 38570 142 17387999683624792988 57307002 182 17822297911572836265 5895379 119 18268436909226490956 7064713 232 18411420609421635701 7808743 9 18273210932684709715 9849439 229 18272090453416679507 > 557.5 11.93 3.62 2.37 4.92 0.62 0.09 -8.11 7.96 2.47 -0.74 -2.35 -0.95 -1.81 > 1195.648 > 307.3 > 2 5 10 $$$$