71152145 -OEChem-03292406113D 42 42 0 1 0 0 0 0 0999 V2000 -3.6294 3.2701 0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0636 1.7256 -0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3497 0.0465 -0.4346 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1574 -1.3100 0.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3901 0.5705 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 0.9885 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 1.3842 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 0.2768 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 1.0119 0.4467 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4999 0.6945 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 -0.1122 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 -0.4222 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0131 0.3053 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9951 2.0005 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0167 -1.1388 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 -1.0202 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4165 -2.4538 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 -2.3349 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1974 -0.4304 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 -3.0517 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 -0.4976 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 0.6889 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 2.0690 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 0.8222 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 1.3114 -1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 2.4419 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 0.4734 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0528 -0.8056 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 1.1272 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 1.7647 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 0.5422 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 -1.1816 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7378 0.0151 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9872 0.1146 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1700 1.3774 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 -0.6841 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 -0.4912 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9385 -3.0116 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2726 -2.7993 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4593 -4.0750 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3192 3.9219 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 -0.4053 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 14 2 0 0 0 0 3 19 1 0 0 0 0 3 42 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 20 2 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 71152145 > 1 > 2 101 103 123 83 76 127 104 96 3 17 136 39 80 69 98 109 28 110 155 50 67 5 94 18 36 128 87 33 147 116 149 59 91 19 71 142 37 148 13 130 1 75 144 146 70 79 124 48 52 89 43 23 99 11 125 42 16 119 133 34 45 92 55 63 112 140 58 51 113 9 60 105 78 108 54 102 139 44 156 114 32 20 25 27 15 100 90 68 159 7 53 134 31 21 64 121 29 12 6 141 138 72 8 137 81 107 158 129 14 24 126 85 145 122 106 117 26 93 4 46 154 30 118 35 95 150 135 61 66 22 115 41 131 86 10 40 57 160 132 65 143 73 88 62 77 84 97 153 151 38 111 47 82 120 157 152 74 49 56 > 21 1 -0.65 12 -0.14 13 0.06 14 0.66 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.66 2 -0.57 20 -0.15 3 -0.65 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.5 42 0.5 9 0.2 > 10 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 2 14 anion 3 3 4 19 anion 6 12 15 16 17 18 20 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 043DB21100000002 > 29.2414 > 35.638 > 11315181 36 18333450958250907644 11524674 6 17418371389469552879 11545043 162 18202559596960060040 11809386 21 18335417988974664259 12091667 2 18259709995311136792 12616971 3 17167874053829343020 13288520 33 18408887360300576361 14251751 18 18271809059870345192 14844126 61 18412826906595432427 15183329 4 17167857578714649162 15716309 27 18341898519583734210 17093844 174 18413101758447716528 17492 89 18193275423743674693 17780758 139 18410855460244466413 17844677 252 18341898528052791296 18927931 339 18413393158919723111 21054139 6 18186518830818812050 21236236 1 18408886247904170202 21709351 56 18113053852827244580 220451 1 18114464466595907352 2303208 19 17632305566795089342 23081809 10 17967255300165572700 23402539 116 18113057129987452860 23522609 53 17897473660817038476 23559900 14 18271516555059416312 328310 630 12175615209799205834 397830 11 17774709987782117872 484985 159 18338225055641591999 5104073 3 18201721794838168520 559249 180 18407758127810361445 58260988 114 17096106769932572537 59755656 520 16660368069307583993 6431902 208 18335421304927137786 > 388.11 19.41 2.88 0.97 51.68 0.07 0.02 6.11 -0.73 -6.92 0.03 -0.67 0.44 -0.6 > 774.414 > 227.7 > 2 5 10 $$$$