60194062 -OEChem-04252413293D 63 67 0 1 0 0 0 0 0999 V2000 2.1625 4.3963 0.3781 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 5.4207 -0.6091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 3.6775 1.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7184 -3.1506 -2.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 1.8518 -0.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3283 -3.1787 0.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 3.2618 -0.2829 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 0.2563 -0.9701 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -2.3887 -0.4545 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3983 1.2565 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 2.2752 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 2.1372 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 1.2681 -1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -0.1885 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 -1.1695 -1.0626 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0425 -1.2364 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 -0.6960 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 0.6778 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 -2.0899 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9278 -0.3821 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6907 -1.7383 -2.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.5828 1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3939 0.0178 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 -0.1449 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1258 5.0959 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5114 -1.5821 2.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3314 -0.9798 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 -2.9489 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9741 -1.1825 2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4616 -0.9936 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 -2.3747 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0912 -4.5848 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 2.6710 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 2.0017 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 1.7862 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5426 2.4175 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 2.2617 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 0.9997 -2.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9197 -1.7733 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3404 -3.3211 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 -1.3258 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 -1.4408 -3.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6719 -1.4102 -2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 0.3768 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -0.9278 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6425 0.0907 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5820 1.0097 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5728 0.9281 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 5.8889 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2334 5.5175 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 4.3245 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3509 -2.5784 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -1.6523 3.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3660 -0.6281 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2789 -1.9421 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8694 -4.0135 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6209 -1.9534 2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -0.2550 2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4170 -0.5601 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9074 -3.4917 -3.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0214 -5.0706 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8645 -4.9506 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3239 -4.8683 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 25 1 0 0 0 0 4 21 1 0 0 0 0 4 60 1 0 0 0 0 5 18 2 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 39 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 30 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 31 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 60194062 > 1 > 1 12 20 10 13 18 5 3 6 15 2 4 14 19 16 17 7 9 11 8 > 31 1 1.33 10 0.16 11 0.31 12 0.31 13 0.3 14 -0.16 15 0.48 16 -0.33 18 0.57 19 -0.15 2 -0.65 20 0.06 21 0.28 24 -0.15 25 0.11 28 -0.15 3 -0.65 30 -0.15 31 0.08 32 0.28 4 -0.68 40 0.27 48 0.15 5 -0.57 56 0.15 59 0.15 6 -0.36 60 0.4 7 -0.75 8 -0.66 9 0.03 > 7.4 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 9 cation 1 9 donor 4 7 10 11 12 rings 5 9 14 16 17 19 rings 6 17 19 24 28 30 31 rings 6 20 22 23 26 27 29 rings 6 8 10 13 14 15 16 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967D0E00000001 > 74.2315 > 66.173 > 10074138 170 17616803336942644496 10190108 129 17471309808315804507 1100329 8 18270115854818498956 11763715 3 16123550380199652158 12633257 1 17203032015853334034 12788726 201 17542767729938767696 131258 43 18120398492413197942 13140716 1 18194400228095922180 133893 2 18049412002228831116 13540713 5 17915449721936155231 13583140 156 18334290968482102111 140371 6 17762344617163866005 14068700 675 16913080964244485287 14713325 29 17691962662262534226 14790565 3 17687751948923768316 14955137 171 18340215115367585478 15475509 84 18339939108190802049 15684970 41 18044064978636846218 15927050 60 17979642556560890230 17980427 23 18129675088752773681 18785283 64 18336265768263776208 19319366 153 18052547856694605437 20600515 1 17900275099962795957 20739085 24 17915199935048766895 21033648 29 17630305485923755779 21130935 74 18189632704089839867 21796203 349 18267047027291411074 23558518 356 17047393151618591293 23559900 14 17749395888568083391 23845131 108 17905328781763637187 244849 19 17822555193172731783 25147074 1 17844520218301564407 3178227 256 18264779933685000392 3380486 145 18196905852303565652 3418910 222 18189900808933213554 4408954 87 16836015906929310585 44802255 64 11095009697321446138 5104073 3 18192423083426252202 5252454 2 17913213349814243305 6679774 75 17752481225818193472 79837 15 17257643951372836792 9896288 288 17618214010662157330 > 618.1 11.21 6.41 1.86 10.47 7.94 0.15 -10.46 -7.16 -11.26 -1.76 1.91 -0.69 -0.29 > 1318.25 > 349.1 > 2 5 10 $$$$