57047556 -OEChem-04252411553D 42 41 0 1 0 0 0 0 0999 V2000 1.6642 0.5542 0.9039 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4477 1.5353 -1.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 2.2670 0.6827 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 0.9477 -2.5058 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 -0.2024 1.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0293 -0.3221 -2.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 -1.7186 -1.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 -0.4814 1.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3356 -3.8552 -1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3131 -0.5411 2.6544 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 4.0105 1.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 -3.1792 0.5362 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0619 -0.9037 0.6439 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 2.6948 0.4449 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5058 2.8505 -1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 -2.1429 0.1442 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9775 -1.7344 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 -0.7084 0.2401 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5383 0.5475 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0583 1.8451 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 1.6568 -1.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6254 -0.3786 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 0.5175 -1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 -2.6897 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8555 -0.5696 1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 2.2517 0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 3.7271 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 2.9942 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -1.3027 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7699 -2.4713 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 -1.6737 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 -1.6080 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3570 0.6216 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5778 1.4583 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 3.9134 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 4.6076 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 -3.3926 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4491 -2.8237 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 -1.0087 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1482 -1.7776 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 -2.0709 -2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 -0.3915 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 7 24 1 0 0 0 0 7 41 1 0 0 0 0 8 25 1 0 0 0 0 8 42 1 0 0 0 0 9 24 2 0 0 0 0 10 25 2 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 15 21 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 29 1 0 0 0 0 17 22 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > 57047556 > 1.2 > 1 42 74 8 75 43 54 24 12 88 69 89 109 15 11 40 64 84 93 60 51 92 48 37 82 22 81 26 87 118 65 34 120 47 45 104 110 116 114 68 76 71 61 100 57 62 33 90 39 27 63 38 97 59 115 17 35 95 80 77 52 111 85 7 28 3 4 70 46 25 50 44 117 91 99 112 94 86 113 55 98 67 105 14 16 119 106 19 31 121 78 23 36 107 56 73 5 101 13 21 30 41 9 53 102 79 20 66 72 29 96 108 18 10 49 103 58 2 32 6 83 > 33 1 -0.3 10 -0.57 11 -0.99 12 -0.99 13 -0.99 14 0.33 15 0.06 16 0.33 17 0.06 18 0.33 19 0.06 2 -0.3 20 0.66 21 0.66 22 0.66 23 0.66 24 0.66 25 0.66 3 -0.57 35 0.36 36 0.36 37 0.36 38 0.36 39 0.36 4 -0.57 40 0.36 41 0.5 42 0.5 5 -0.57 6 -0.57 7 -0.65 8 -0.65 9 -0.57 > 13 > 16 1 10 acceptor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 13 cation 1 13 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 9 24 anion 3 8 10 25 anion > 25 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03667A0400000001 > 25.8231 > 81.344 > 10064457 181 17979632664861200505 10708813 3 17977936118524731687 12156800 1 16326034951380290313 12467345 10 15410900635141670150 12596599 1 17774706649991278518 13402501 40 17968083236051487353 15003188 3 18041286491478410123 15635459 17 18261106361866430299 15664445 248 14059566931764912287 20397935 3 16732710453794219011 20600515 1 17603589586340277051 23557571 272 17896038741447807090 238 59 18049686828511810421 35225 105 17118054352729502401 445580 42 16968857767413773146 5282274 181 18118686758038290979 539174 4 17274521149436329542 6287921 2 18271533086520504671 84936 31 18340774844237874819 > 440.85 6.28 4.2 2.2 5.51 0.46 0.44 -2.31 -2.22 -3.97 0.37 0.66 -0.15 1.8 > 885.056 > 254.5 > 2 5 10 $$$$