71691218 -OEChem-04232415353D 60 64 0 0 0 0 0 0 0999 V2000 4.5993 -1.5959 1.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 -5.3169 0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5961 0.3652 -0.2966 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 1.2129 -0.1593 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 2.9222 0.2008 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 0.6842 -0.3312 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 0.1672 -0.5039 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5454 -0.5522 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 1.7264 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -0.1738 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 2.1559 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -0.0451 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 1.6233 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4109 -1.0216 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7724 0.5300 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9725 3.3264 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 1.1224 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0343 2.4363 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7445 -1.4232 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1061 0.1284 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5921 -0.8481 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2869 4.6502 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 2.8701 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 5.0894 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 4.1987 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7676 -1.2188 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 -2.5850 2.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5515 -2.0138 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 -1.8011 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6201 -3.3910 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1203 -3.1783 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9044 -3.9732 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7911 -6.0709 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 -1.5826 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 -0.5153 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 2.4428 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 1.7740 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -0.2984 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 -0.8748 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 2.2122 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 3.1651 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4238 1.2809 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1932 -2.1748 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 0.5732 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6306 -1.1605 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 5.3672 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 0.5154 -1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2071 2.1984 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8263 6.1281 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6849 4.5375 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3964 -2.9328 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9772 -2.1643 2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5178 -3.4580 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1133 -1.5721 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4446 -1.2021 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -3.9493 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -3.6259 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 -7.1191 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4206 -6.0187 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 -5.7784 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 27 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 13 2 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 7 47 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 71691218 > 1 > 1 64 85 95 84 46 96 57 12 68 56 53 33 44 99 61 15 13 91 21 50 94 23 72 35 27 74 51 22 30 97 82 39 25 71 78 37 42 32 31 98 80 92 76 10 93 8 34 65 59 54 89 11 70 48 47 67 17 36 3 4 5 86 62 83 45 73 43 63 75 19 18 49 66 81 69 26 87 88 55 77 41 90 60 20 9 14 28 7 40 6 52 79 2 24 16 29 58 38 > 45 1 -0.36 10 0.37 11 0.37 12 0.1 13 0.72 14 0.08 15 -0.15 16 0.31 17 0.41 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 0.28 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 -0.15 32 0.08 33 0.28 4 -0.84 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.62 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.62 7 -0.6 8 0.37 9 0.37 > 7.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 7 donor 4 4 5 6 13 cation 6 12 14 15 19 20 21 rings 6 16 18 22 23 24 25 rings 6 26 28 29 30 31 32 rings 6 3 4 8 9 10 11 rings 6 5 6 13 16 17 18 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0445EBD200000001 > 155.0492 > 50.779 > 10290309 65 17761494686212449149 10411042 1 18196093472362318791 10622 236 18114727279613423210 10940486 97 18261963963603993076 11227688 84 17905051708980984615 117089 54 18048040954026784059 11796584 16 18340492154244426908 12106331 60 18343016739894464702 12107183 9 17901943046433800258 12788726 201 18408881833194702923 12988421 55 17909274572725345737 13248334 5 17331119907111044953 13782708 43 17917996096767258630 14068700 675 18335982081246734167 14844126 61 18408610240869285761 14856354 85 18342179938298973020 14866123 147 18411984668172594475 14910700 183 17117750891694534409 15250474 111 18260540083682938226 15351339 4 17751060599911343763 15400415 2 17979073782421487656 15467298 65 18260541187590513906 15484559 13 14212891169272521612 15803439 3 17535716656997633293 15927050 60 18195530285858765439 15968369 26 17109862991550827613 16990350 14 16973089787780353264 16992752 21 18267315394428503868 17138139 8 18113893905839476026 17492 89 18266741466212080628 21133410 171 17616479260091067395 21703447 108 18197208359820261368 23516275 137 17685236988158383442 23559900 14 18338789139055032605 24204213 200 17763753096639413633 24893989 43 16186661402873760383 255183 313 18268730324576801425 3383291 50 18339925905750925689 3504750 166 18116421541558967884 3610482 184 18042989626247069180 4073 2 18339928109126949734 484985 159 18409164412035894431 49967989 163 18411710867791064174 5309563 4 18123754420353566999 5372103 7 12965751637651994907 563151 74 15481852107644516015 6058803 2 18260275144303995284 613672 6 17980736540718762603 6441014 3 18195245739785830895 6673363 416 18125457534491896172 6691757 9 18270966713530973913 6697151 62 17910653678513523447 6700243 42 17841473402529237636 7970288 3 18123187076448375671 > 642.48 17.62 7.84 1.15 32.78 3.84 -0.29 10.43 1.76 -21.34 -1.25 1.44 0.72 -3.15 > 1409.899 > 345.1 > 2 5 10 $$$$