56962303 -OEChem-04192418003D 52 55 0 0 0 0 0 0 0999 V2000 2.1297 1.6553 0.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0303 1.6154 0.7798 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2320 0.6167 2.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 -0.7507 -0.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4534 -1.6136 0.7691 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 0.5269 -0.5402 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 -1.6131 -1.4353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4334 0.6603 1.3287 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1109 -1.9894 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 -0.4610 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0966 -1.9013 1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4657 -0.3743 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 -0.8370 -1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3927 -1.5289 1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 -0.6342 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8120 -1.3023 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 0.6736 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 -0.4503 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 -1.5353 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 1.6367 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9671 -0.4141 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 -2.5916 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 2.0881 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 2.2625 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 -1.4730 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 -2.5609 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 3.1651 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 3.3396 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1685 3.7908 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 -2.1712 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3642 -2.8560 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8134 -1.2300 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4930 0.4986 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 -1.1318 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 -2.8608 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4497 -0.1944 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2209 0.4937 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 -1.8030 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3712 -0.0751 -2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3772 -2.4756 2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1165 -0.7354 2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9762 -0.2774 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0784 -1.9969 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5156 -1.4707 2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 -3.4497 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 1.6039 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 1.9516 -2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 -1.4667 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1609 -3.3865 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 3.5144 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 3.8320 -2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 4.6299 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 8 1 0 0 0 0 3 8 2 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 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 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 24 28 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M CHG 2 2 -1 8 1 M END > 56962303 > 0.8 > 1 18 14 16 13 23 11 2 19 7 15 9 8 22 3 21 12 20 6 17 4 10 5 > 36 1 -0.57 10 0.27 11 0.27 12 0.27 13 0.33 14 0.27 15 0.45 17 0.54 18 0.09 19 0.18 2 -0.52 20 0.12 21 0.13 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.52 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 6 -0.24 7 -0.63 8 0.91 9 0.27 > 6.2 > 10 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 5 cation 6 18 19 21 22 25 26 rings 6 20 23 24 27 28 29 rings 6 4 5 9 10 11 12 rings 6 6 7 15 17 18 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 03652CFF00000001 > 106.4783 > 50.862 > 105312 117 11095881549616895539 10688039 33 18334582343326683933 11135609 12 18335984186334499608 11646440 116 18261405459547942875 11763715 3 16515957052928052988 12422481 6 18200047148682366817 12633257 1 16845575322554379835 12788726 201 18187373137672022416 13004483 165 18335708251691598803 13140716 1 17909246320587513030 13540713 4 18270393863946135742 13965767 371 17632589265863641943 14223421 5 18341605980634041262 14790565 3 17837768194689680112 14840074 17 18130510845806042205 15420108 30 17557986426723814620 15885798 251 18334585654709688683 17980427 23 15697719315883758033 1813 80 17821452382461478509 20600515 1 17531526597897493103 20642791 268 17488740228273809209 20739085 24 18122345949873577440 21049683 118 17688564105928084169 21344244 78 18268726076842907521 22182313 1 18130217156649041772 23559900 14 18264765463844786566 23845131 108 17544481856367948777 3380486 145 18270666675979169981 350125 39 18272650113467304356 3729539 64 9510647513181386288 44802255 64 12031228506533530288 469060 322 17914305087118170768 5104073 3 18196640814742151578 5283268 108 18409457998192658029 56638632 10 16770953770474763928 58260988 587 15939812092273978077 59520757 100 17823985525073823845 6004065 56 18268418217835176679 7097593 13 18050856808101080623 81228 2 18334863762194597821 9981440 41 17124739117513182464 > 554.29 11.32 3.87 1.77 2.95 3.22 -0.26 -8 -6.48 2.13 0.34 0.15 0.07 2.76 > 1202.949 > 301.3 > 2 5 10 $$$$