68979402 -OEChem-04262416133D 48 50 0 0 0 0 0 0 0999 V2000 3.7706 -2.0576 -0.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7058 -1.7795 0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1518 2.6192 0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 0.0743 -0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6055 2.1687 0.3569 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 -0.2585 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 0.8374 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0988 -0.1920 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 1.0702 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 -1.0393 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 -0.8311 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 1.6180 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 -0.4913 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0262 0.8332 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 1.4080 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2786 0.5617 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -1.5036 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7393 0.6981 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 1.3974 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3914 0.5467 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2580 -0.7180 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4509 1.0547 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9017 -1.7902 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8290 -0.7650 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5820 -1.0116 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4096 -1.5047 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6026 0.2681 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8692 -1.2134 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 1.7057 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -2.0738 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 2.6525 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 -1.1304 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 1.0434 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 2.4945 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8891 -2.3536 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -0.3803 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1252 1.3357 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -1.1268 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4837 2.0478 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2441 -2.8109 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8920 -0.9882 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3905 -2.4977 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4780 0.7122 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3012 2.8922 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6312 2.4288 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6669 -1.9597 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7149 -1.0150 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2111 -0.3253 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 33 1 0 0 0 0 5 14 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 17 2 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 13 2 0 0 0 0 10 30 1 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 18 2 3 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 26 1 0 0 0 0 21 38 1 0 0 0 0 22 27 2 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 68979402 > 0.8 > 1 72 9 36 14 46 24 70 44 73 2 68 23 34 3 62 55 22 51 20 45 30 58 63 8 52 37 74 42 39 28 29 41 18 25 50 7 6 47 48 65 19 61 57 53 67 21 60 59 71 31 17 32 26 49 66 10 13 54 5 27 64 35 12 11 38 4 69 56 40 16 43 15 33 > 45 1 -0.57 10 -0.15 11 0.54 12 -0.15 13 -0.15 14 0.1 15 -0.18 16 0.09 17 -0.15 18 -0.14 19 0.47 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.9 6 0.09 7 0.03 8 0.12 9 -0.15 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 16 21 22 25 26 27 rings 6 6 7 9 10 12 13 rings 6 8 14 17 20 23 24 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 041C8ACA00000001 > 114.4078 > 45.674 > 10050765 1 17976819792389986192 10162869 55 18040155128620943772 10299344 5 17704070698486100294 10391435 84 18261108629825674619 106641 1 17775565351176313592 11135609 99 18338518651047478335 11211813 128 18201722842541059150 11315181 36 18272090479550778793 12082328 90 18271242725329947837 12643181 29 18113339748064080011 13692114 37 18113613474909551594 13885169 127 18334575711971343797 13947934 56 18410576159608410365 14150022 121 16701750354636586257 14202775 3 18270686368774539422 14251764 46 17132115745160363310 14856354 85 15769770269375030997 14918687 75 17131542951764561431 150020 25 18335417963067437393 15131766 46 15360542057786682102 15183329 4 15647054858534583968 15461852 350 18187368713844969997 15510794 2 18272371945404545103 15690457 1 18411698789857652519 15728490 51 18343581862995498007 15840311 113 18260831536127212004 15849732 13 18408604760195376486 18335252 98 18201441367464095462 18608769 82 18413669127695735871 18681886 176 18408036330032782753 20105231 36 17918000443416704446 21049683 271 18272088322565287936 21130935 74 18198061383501500106 21267235 1 18411702088951704933 21315763 28 18411419475872087840 21365058 27 16200432468251620015 22224240 67 18261110764666786098 232437 2 18412263939398831735 23559900 14 18335697278762768897 23569917 315 18270689667114230870 24771293 8 18260838072846124140 249057 3 15791738524313494875 3004659 81 18040712589780428729 3178227 256 16415478259689763090 335352 9 18187652405953038262 335507 130 17988923375186309884 34797466 226 17346885555212471148 3711267 37 9439407973402050415 4325135 7 18409729560226607126 4625314 4 18408885126759632284 54039377 194 18412544345408876847 59682541 35 18131628997966409714 5969126 39 16805600343954204757 636775 8 16878233056774911035 67123 10 18411136943710637836 9962374 69 17703217521077290149 > 548.66 33.21 2.05 0.7 8.39 0.26 0 -12.32 1.53 0.28 -0.01 0.31 -0.03 0.59 > 1190.191 > 298.3 > 2 5 10 $$$$