9953896 -OEChem-05042419193D 45 47 0 1 0 0 0 0 0999 V2000 -3.0381 -1.5072 -0.5662 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5568 -0.0750 -1.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0196 2.2669 0.7512 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0407 3.3268 0.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 1.5500 1.1679 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5406 -2.6667 -0.1753 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0191 -2.6218 0.4676 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2912 -1.5242 1.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9026 -0.3853 0.9187 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 1.2031 -1.0373 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2557 -0.3544 0.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 0.9682 -0.5637 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6929 1.7244 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8191 0.7481 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 -0.5749 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.9016 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 -1.1498 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 0.9990 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9352 -0.1429 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 2.2769 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8857 1.0837 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9446 -1.5666 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 0.3144 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 0.1038 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4020 -1.4343 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3002 -0.6143 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -1.2512 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2388 -0.8089 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0215 -1.7894 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 0.5054 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 2.3230 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 2.4024 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 2.3114 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 2.7347 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 -1.7133 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -1.8101 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 0.7764 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7785 0.4606 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2318 -0.0633 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3316 3.1575 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 0.5086 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3597 -1.3178 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3080 -0.5194 2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7736 -2.3587 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4584 -3.3675 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 20 1 0 0 0 0 3 40 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 25 1 0 0 0 0 7 45 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 25 2 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 37 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END > 9953896 > 1 > 1 12 46 60 36 19 33 18 61 37 50 41 44 47 62 51 23 38 21 31 35 57 28 22 17 34 49 14 5 52 45 24 9 56 58 55 43 20 39 11 59 48 29 7 53 27 8 13 32 30 15 40 26 2 63 3 10 16 25 6 42 4 54 > 38 1 -0.08 10 -0.73 11 -0.49 12 0.28 13 0.18 14 -0.18 15 -0.14 16 0.3 17 0.46 18 -0.09 19 0.1 2 -0.56 20 0.81 21 0.62 22 0.63 23 -0.14 24 -0.1 25 0.72 26 -0.05 27 -0.15 28 -0.01 29 -0.01 3 -0.65 37 0.37 38 0.37 39 0.15 4 -0.57 40 0.5 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 5 -0.57 6 -0.57 7 -0.65 8 -0.28 9 -0.57 > 9.8 > 15 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 3 4 20 anion 3 7 9 25 anion 5 1 14 15 18 19 rings 5 8 26 27 28 29 rings 6 2 12 13 14 15 17 rings > 29 > 0 > 1 > 1 > 0 > 0 > 1 > 8 > 0097E26800000001 > 56.3817 > 76.32 > 10 15 17917992815069196828 10076449 9 11386372535087899941 10299344 5 18259706680039307428 10319926 262 18201430377281036568 10533779 47 17275118206232178334 11387372 6 18261109711883632742 11409948 41 14635413950964497696 11456790 92 17346885567316327227 12592606 108 18186238429240644062 12838863 1 18270677697377662247 13668630 136 17385720330851987434 13673619 4 17822005420126454372 13947934 56 18260825999097008076 150020 25 12324247153140025650 15064986 96 17560522781834547958 15183329 4 17312821555570647770 15198563 99 15647317651126764671 1818759 1 17894917338350657066 19427546 20 9511452325870824617 19841028 212 17968375753610597208 20105231 36 18343306925977428910 2026 5 18114176394476382882 20982279 24 17677066740907450179 21267235 1 18334013900067776156 21304304 249 18261113010217711926 21315759 40 17894351069014970782 21987483 16 17840300344346006283 23522609 53 17970375666979441276 23569943 247 17751911425260040666 23576562 1 12974466511856054203 2838139 119 14261341445655967512 3383291 50 18409166632002133010 3504750 166 18272643601965133423 406291 66 18261391186659448194 445580 126 13470690347915241946 4616759 239 17561093523090694267 5104073 3 17988092080113587139 559249 180 18408321068662437733 9831232 110 18270405967818591422 9896288 288 18341334371113196913 9953998 17 17131832084145909399 > 543.74 28.13 2.72 1.1 37.22 0.64 -0.01 -21.93 10.34 -3.89 0.23 0.97 -0.01 -0.45 > 1157.574 > 301.7 > 2 5 10 $$$$