57863852 -OEChem-03292409493D 51 53 0 0 0 0 0 0 0999 V2000 2.9790 1.6568 1.5923 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 -0.2429 0.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 2.2341 -1.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8089 -1.5309 0.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -1.0732 -0.3986 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6387 -3.2880 -0.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2146 1.7199 1.0471 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 -0.8828 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 -2.4398 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.9262 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 -3.4501 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 -0.0573 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 -4.2783 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7546 1.3450 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 3.0391 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 2.5767 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 2.8915 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.5550 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 0.7605 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6771 3.7323 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6355 0.0230 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 0.7274 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7959 -0.7478 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3938 -0.0435 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6751 -0.7811 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6633 -1.5193 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 -0.9738 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 0.1028 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -2.5399 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0899 -2.6314 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 -1.7378 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 -1.8059 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3592 -4.4594 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -3.3226 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0702 -5.2935 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2715 -4.1843 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 -4.1753 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 1.5129 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 2.0376 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4716 3.7476 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 3.5692 2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 4.7089 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 3.9014 -2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 3.2561 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 0.0331 2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0488 1.2882 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 -1.3202 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0331 -0.0240 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5148 -2.1693 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1647 -1.9407 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0667 -0.5190 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 12 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 7 18 2 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 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 57863852 > 1 > 11 43 77 46 14 37 67 50 75 18 17 92 85 38 35 68 34 40 6 29 26 30 41 76 59 112 45 58 79 24 49 39 10 57 96 63 7 3 108 60 88 114 23 104 70 61 16 54 25 20 52 74 44 93 1 9 97 109 83 90 91 65 103 71 31 100 62 82 72 28 89 12 13 55 22 113 42 36 27 78 116 106 101 73 94 110 33 47 32 5 51 21 4 80 111 53 84 2 117 48 95 56 98 102 105 69 8 81 86 87 115 99 15 64 66 19 107 > 30 1 -0.46 10 0.27 11 0.27 12 0.57 13 0.27 14 0.29 15 0.41 16 0.05 17 -0.04 18 0.43 19 0.05 2 -0.57 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 3 -0.28 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.66 6 -0.81 7 -0.57 8 0.3 9 0.3 > 8.2 > 6 1 2 acceptor 1 4 acceptor 1 6 cation 5 3 7 16 17 18 rings 6 19 21 22 23 24 25 rings 6 5 6 8 9 10 11 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0372EEAC0000000B > 56.955 > 30.447 > 10316853 100 18266461086552263675 10764073 3 16102525046618485368 114674 6 18410855486056572354 12403259 226 18194403290877498638 12596602 18 16845576443329542689 13402501 40 18408886252178136090 13533116 47 18059294391612994753 13544653 18 18412269402159460305 1361 2 18339077215396120219 14863182 85 18266741474680786664 15110567 62 18412545426827966691 17138139 8 16767576156805906415 17492 54 17969805131738708740 17492 89 18123469376248730598 1813 80 18259705609707019837 19930381 70 18339081484430218475 20028762 73 18059855112141078238 20645477 70 18262512731749248433 20764821 26 18049448346300689991 20775530 9 18119263765509440498 21033650 10 16589149308052355893 21197605 99 17984139546012727959 21285901 2 18040425603654075261 23559900 14 18191300468995174268 338550 245 18051128391625462983 345986 75 17560802100083087001 3737641 26 18128266592708870686 373842 8 17616536594026226619 38695281 34 17757000265225927332 445580 102 18124876755395225958 46194498 28 17896035606680857125 463206 1 18128251397278250791 5283384 97 18342731953645278151 5309563 4 18341050731119157536 6443956 14 18412547621625255521 66674814 147 17691365983319151199 86090 222 18341612650623690010 9795274 37 17976818684257055002 > 506.37 11.17 4.97 1.34 13.03 1.81 0.06 6.87 0.21 -4.42 -1.05 0.22 -0.96 0.96 > 1049.607 > 293.1 > 2 5 10 $$$$