68942764 -OEChem-04182422533D 42 45 0 0 0 0 0 0 0999 V2000 2.0410 -0.7427 -0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 -0.8679 -0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3766 -3.1829 -0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 -1.8278 -0.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 0.5691 0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3064 -0.9843 1.8565 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 1.6286 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 0.4310 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 2.8477 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -0.8286 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1902 0.5409 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5331 2.8835 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8518 1.8070 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 -1.9353 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -1.9960 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 0.5005 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 0.3861 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -0.6749 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8842 -0.1678 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 -3.0925 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6905 1.2991 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6119 1.2548 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2723 -0.0377 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0788 1.4292 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8697 0.7609 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 1.3566 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 1.9328 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9506 2.8639 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 3.7623 -0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6076 -0.3052 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 3.8148 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6374 1.8569 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 -2.1558 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 -2.7081 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 -4.0624 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0918 1.8268 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 2.3251 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9011 -0.5529 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5441 2.0506 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9506 0.8622 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9025 -1.4574 2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 -1.1000 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 4 34 1 0 0 0 0 5 18 2 0 0 0 0 5 22 1 0 0 0 0 6 19 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 20 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 68942764 > 0.8 > 1 46 30 24 8 10 52 53 35 62 31 54 13 49 7 39 41 14 60 61 59 17 34 15 9 29 56 43 19 6 58 45 33 2 22 64 57 16 55 4 12 48 26 37 63 11 18 50 47 36 28 51 44 5 42 38 21 3 20 32 40 25 27 23 > 38 1 -0.15 10 0.08 11 -0.15 12 -0.29 13 -0.15 14 0.18 15 -0.07 16 0.05 17 0.09 18 0.56 19 0.1 2 -0.28 20 -0.07 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 3 -0.15 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.58 40 0.15 41 0.4 42 0.4 5 -0.57 6 -0.9 7 0.14 8 -0.14 9 0.14 > 4.8 > 10 1 1 acceptor 1 3 acceptor 1 4 donor 1 6 cation 1 6 donor 3 4 5 18 cation 5 2 5 17 18 22 rings 6 1 3 10 14 15 20 rings 6 16 19 21 23 24 25 rings 6 7 8 9 11 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 041BFBAC00000001 > 67.3561 > 50.75 > 10 15 18114463447908098881 10411042 1 17908142071865108718 10835480 77 18335697201142069317 11045977 3 18114471080186582427 12236239 1 17489585624483358039 12730499 353 18411706482618943778 12788726 201 16916797244647179289 12838862 33 18269818939777737856 13533116 47 18202281372988703408 13631057 29 17914886772378801423 13955234 65 18339360760774310634 14117953 113 18409447003794637164 14251764 75 18048601705595116988 14294032 229 18055635268455512886 14461889 52 18261395597970676419 146900 427 18131635586113796177 14840074 17 17703788120214881029 15183329 4 10087651394311300879 15419008 42 17896863375558861157 15840311 113 18267873783638944029 16079462 125 17968370165984784669 17349148 13 12901546823518567395 17810953 82 18410009966569162628 17844677 252 18268717112787341245 19319366 153 18202274797631546422 19427546 62 18410574002738210390 1979834 28 18334017207177179404 20157964 124 18411979143863580380 20715895 44 18409442596719983604 21033648 29 17604143727843243701 21033650 10 14764084345342510051 21130935 74 18337963294918230259 21150785 3 17846489366697268773 21365058 113 17841170869892682126 21623969 137 18408890658724839585 21859007 373 17241874411914866805 22149856 69 18266763367041081627 23081809 10 17489584520713601785 23522609 53 17489321763183749633 23559900 14 17823430305001251511 23845131 108 18336826498046569034 239999 70 18336549309325672890 3246875 12 18339358694477770579 335352 9 18413389831385523254 3472631 163 17988644159510447052 34797466 226 17988648463088380583 397830 11 18187093892368771387 4073 2 18261396671976205267 4340502 62 17676203571995778122 474 4 18411136944327952714 5104073 3 18261398789299812161 5283173 99 17897163525348974677 5364581 5 17896889948632589201 6327066 14 18267582593372226740 6697151 62 17612845137816493807 9995097 60 18333449841817834581 > 481.94 17.68 3.12 1.02 13.63 1.04 0.21 -10.39 2.16 -6.13 -0.61 0.68 -0.14 1.59 > 1061.432 > 256.2 > 2 5 10 $$$$