69884521 -OEChem-04192405353D 65 69 0 0 0 0 0 0 0999 V2000 -2.6746 -2.3928 0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9921 -1.0213 -2.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6474 0.5445 -0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1953 0.6612 -0.3501 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -0.0894 -0.4259 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 1.4541 1.3061 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8619 2.1888 1.8691 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5156 2.2402 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6220 1.0142 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1364 2.8741 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5080 0.0081 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0272 1.8654 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0544 -0.1088 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9653 0.4578 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0076 -1.4429 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 -0.3096 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8718 -2.2104 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7827 -1.6437 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 -1.8226 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 -1.6588 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0398 -0.6720 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 -1.4111 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 -1.0837 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 0.6100 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 -0.8359 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 0.6817 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8067 -2.0946 2.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3733 1.4060 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 -0.2047 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4704 -0.2305 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7467 1.3608 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2972 0.5533 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 2.1704 2.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1347 -0.4419 -3.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3953 -0.4160 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6908 1.9525 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2886 2.9682 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5653 1.3309 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5976 0.5347 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0498 3.7262 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0168 3.2642 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6592 -0.4369 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5809 -0.7929 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0648 2.3572 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0464 1.5805 -2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 1.4901 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8304 -1.9124 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 0.1525 1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 -3.2481 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 -1.5408 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -0.9719 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 -0.5207 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 -0.0498 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6383 -1.5101 3.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 -3.1570 2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 -1.9605 3.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -0.8332 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4097 1.9686 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 2.8030 2.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5686 -1.1935 -4.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8050 0.4226 -3.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1585 -0.1450 -3.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4516 -0.3019 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0802 -1.4323 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2774 -0.2458 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 30 1 0 0 0 0 2 34 1 0 0 0 0 3 32 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 21 1 0 0 0 0 5 26 1 0 0 0 0 5 53 1 0 0 0 0 6 26 2 0 0 0 0 6 33 1 0 0 0 0 7 28 1 0 0 0 0 7 33 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 25 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 52 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 31 2 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > 69884521 > 1 > 1 82 79 43 44 45 59 61 6 29 63 71 55 78 93 40 33 37 52 86 85 77 69 31 87 67 60 21 54 38 64 70 47 83 19 84 26 97 96 42 51 53 56 95 80 17 62 58 46 48 81 73 94 23 36 24 72 39 18 41 57 16 92 10 66 75 15 65 68 90 35 91 2 50 4 89 9 8 34 12 27 7 74 22 76 20 3 32 88 30 49 5 11 28 13 25 98 14 > 42 1 -0.17 11 0.37 12 0.37 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 -0.14 21 0.1 22 -0.15 23 -0.15 25 -0.15 26 0.41 27 0.14 28 0.31 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 0.08 33 0.47 34 0.28 35 0.28 4 -0.84 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.4 57 0.15 58 0.15 59 0.15 6 -0.62 7 -0.62 > 8.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 3 5 6 26 cation 3 6 7 33 cation 6 13 14 15 16 17 18 rings 6 19 20 21 22 23 25 rings 6 24 28 29 30 31 32 rings 6 4 8 9 10 11 12 rings 6 6 7 24 26 28 33 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042A5A6900000001 > 155.0083 > 61.076 > 10 15 16008746910196159191 10162869 55 15482666893094852876 10190206 1 18272374131659567369 10674148 151 17894907460827703112 11115154 58 17095243632278421796 11135926 11 16487266490907571551 11386260 185 17847060012810734584 11409948 41 16343145718999016006 12047536 79 15069726506664924851 12133447 93 18335144133818914325 12838862 33 17346593085356742438 13150687 139 18060140929735738271 1361 4 10663555797794747309 13811026 1 18131071545449950825 14117953 113 18408321082296861373 14294032 229 17749665182443400893 14400156 413 17417242264881756128 14556957 393 15985116245041695345 14856354 85 16660923391478728083 150020 25 18131350821740743181 15152005 77 15840166390449382894 15183329 4 18272654554136746450 15289351 153 18271802380753121257 15350500 16 14476960081829295664 15392192 104 16515686654381848979 15439362 3 18335417916430452723 1577012 14 18261664927180865203 16992610 120 17749118776983259766 16992779 147 13696741197732163766 18335252 114 17632576054375395352 18335252 98 10881395427072615952 20105231 36 14979666738206357039 20505436 4 18261103064128970259 21585482 111 17968650503254871205 21781055 127 17749384859155410328 21792934 111 17989199370876917056 22002106 203 8430011159572433865 22149856 69 11674873360228236511 23522609 53 16371021744757033934 23524908 199 17846218813136537863 23576562 1 17130972326551594025 23729398 52 17899411979178389611 306946 40 17774990324476860168 3092352 35 16877943849680524835 3552219 110 14490471967860769438 3633792 109 17632585941722679738 4144715 1 17973446795220960595 4353968 344 16702029629840798024 4461854 278 12107793994955310529 44880568 143 18265332983194965497 4516262 110 17821998776234300047 474113 269 18130791106505052230 5385378 56 17530955853027076267 54039377 194 11887668494762408297 57359948 33 18335146406446899020 5758199 1 17676204663571696115 58902169 19 16343412990836116285 59682541 35 10881402045079135748 6691757 9 16588024641798127131 9663363 56 17989487421485110130 > 682.75 32.68 2.51 1.97 15.23 0.29 0.37 19.45 12.45 4.58 -0.72 -4.26 -0.12 3.2 > 1491.534 > 369 > 2 5 10 $$$$