160666 -OEChem-05052420153D 49 50 0 1 0 0 0 0 0999 V2000 4.9734 3.0310 -0.4240 P 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 -0.5131 1.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 -3.5284 -0.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 -3.0873 0.8209 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 1.6454 0.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3725 2.7362 -1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8918 3.0183 -1.6261 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2343 -1.9455 0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 4.2616 0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3997 -0.7294 -2.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5756 -0.6252 -1.8724 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9413 3.3190 1.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0611 1.4007 2.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 -1.0175 0.4241 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 0.4531 -0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 -2.9102 1.0409 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4463 0.1967 -0.2779 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 -2.1913 -0.5041 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3511 -2.0698 -0.1239 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2089 -1.5649 0.7040 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3936 -0.7153 0.5769 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6805 0.4368 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 -1.6449 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 0.2392 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 -0.7173 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 -0.8931 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8907 0.1852 -0.3279 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4591 1.5961 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3923 -0.4232 -1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4507 2.0573 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 -1.6188 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0312 -2.1679 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 -2.2718 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -0.6984 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6530 0.2944 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 0.5051 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -3.5186 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6114 -2.9519 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 0.9534 -0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 -3.3672 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 -3.4812 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 1.0199 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2472 -0.4789 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5042 1.6262 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8906 2.3183 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8139 3.4666 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8232 3.8026 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7464 -1.1223 -3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9402 3.6248 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 9 2 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 37 1 0 0 0 0 4 19 1 0 0 0 0 4 38 1 0 0 0 0 5 22 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 8 26 2 0 0 0 0 10 29 1 0 0 0 0 10 48 1 0 0 0 0 11 29 2 0 0 0 0 12 30 1 0 0 0 0 12 49 1 0 0 0 0 13 30 2 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 23 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 30 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 160666 > 1 > 1 9 24 22 8 17 25 7 18 11 14 13 21 20 6 12 15 4 5 16 27 19 23 10 3 26 2 > 40 1 1.51 10 -0.65 11 -0.57 12 -0.65 13 -0.57 14 0.05 15 -0.57 16 -0.88 17 -0.73 18 0.28 19 0.28 2 -0.56 20 0.54 21 0.28 22 0.28 23 -0.07 24 0.04 25 0.14 26 0.72 27 0.36 28 0.06 29 0.66 3 -0.68 30 0.66 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.4 41 0.4 42 0.37 46 0.5 47 0.5 48 0.5 49 0.5 5 -0.55 6 -0.77 7 -0.77 8 -0.57 9 -0.7 > 11 > 22 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 16 cation 1 16 donor 1 17 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 29 anion 3 12 13 30 anion 3 14 15 24 cation 4 1 6 7 9 anion 5 14 15 23 24 25 rings 5 2 18 19 20 21 rings > 30 > 5 > 0 > 0 > 0 > 0 > 1 > 3 > 0002739A00000001 > 21.5987 > 111.829 > 10595046 47 18201429282011557119 10638233 991 18413390942922482265 10906281 52 18335711550337264914 12422481 6 17023454373983811948 12616971 3 18338796693828192155 14528608 73 18341890831307412014 14790565 3 18338520738068923825 15081414 286 18040720268449166740 15082195 135 18341320193241373830 15840311 113 18336836269434524029 21033648 144 18186798102054930223 21033648 29 16733259080643501789 21298829 104 18411703218766110872 23081809 10 18272645719257136243 23522609 53 17917728906751463593 23559900 14 18408602544415011170 2748736 6 18337383950351998688 3610482 184 17846788382225704425 394071 54 18113902662750375524 397830 11 17168438158949592897 5104073 3 18040155136536002978 633830 44 18410854318015683307 > 530.88 17.25 4.32 1.51 10.23 2.63 0.35 12.63 2.45 -6.87 -0.39 2.45 0.34 -3.41 > 1095.609 > 306.2 > 2 5 10 $$$$