57385251 -OEChem-03282420403D 48 50 0 0 0 0 0 0 0999 V2000 0.9192 -1.2481 -1.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 0.0888 -2.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6426 -1.2624 1.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 0.2233 -0.2842 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 -1.3659 -0.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2474 -0.5853 -0.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 0.3092 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 1.0225 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 -0.5475 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6968 -0.5673 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7048 -1.4276 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -0.7640 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8715 2.3894 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6024 -0.5325 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 3.0465 1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 -1.9924 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2755 3.0020 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0205 -0.5738 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 -2.0851 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 -1.5296 1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 4.3165 1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 -2.9895 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 4.2719 -0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4361 -2.0866 1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5362 -2.7581 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 4.9291 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5501 -1.2837 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 0.2134 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 1.2888 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 0.5029 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 1.1338 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6057 -0.9031 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 0.4829 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 -2.4725 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 -1.1200 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 0.4217 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 2.5801 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -2.1867 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9438 2.5418 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -2.6706 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9531 -1.3487 2.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 4.8282 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9424 -3.9456 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 4.7485 -1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9920 -0.0223 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5996 -2.6603 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1688 -3.5341 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 5.9175 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 18 2 0 0 0 0 3 27 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 0 0 0 0 6 45 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 22 2 0 0 0 0 16 38 1 0 0 0 0 17 23 2 0 0 0 0 17 39 1 0 0 0 0 19 24 2 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 57385251 > 1.2 > 1 36 43 46 63 114 20 19 88 84 121 45 22 67 60 124 47 52 50 137 154 116 136 15 80 107 64 91 74 113 73 134 21 127 35 62 83 6 77 131 99 145 69 151 17 41 118 150 109 94 144 93 129 13 103 146 10 49 78 147 132 126 14 75 92 143 34 4 65 152 25 120 139 142 38 79 24 110 135 18 155 112 3 11 71 27 61 7 26 141 106 133 102 8 108 97 130 105 66 100 87 42 31 70 148 12 48 44 30 89 90 40 138 5 37 28 72 56 140 153 86 32 125 149 33 58 95 98 122 104 128 123 117 96 23 59 2 39 81 111 76 115 53 57 9 82 55 16 68 85 51 29 54 101 119 > 40 1 -0.57 10 0.57 11 0.3 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.69 19 -0.04 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.62 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 5 -0.47 6 -0.49 7 0.44 8 0.44 9 0.06 > 8 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 6 12 14 16 20 22 25 rings 6 13 15 17 21 23 26 rings 6 5 6 18 19 24 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 036BA12300000001 > 70.2032 > 35.522 > 10074138 170 17905024985931579768 10673678 19 17243879040856458564 10688039 33 18411981321723196628 10721379 63 17605015752291203516 11456790 92 18336840727947512643 11545043 162 17676481766234821735 11720765 8 18410009983142929289 11991303 11 17687194088611626884 12422481 6 17631461072291048403 12516196 113 18409728469643082618 12633257 1 18200319934798091951 12788726 201 18409733920436330274 13004483 165 18341043047892078978 13052359 8 17906731402213488484 13134695 92 18341606074685790428 13782708 43 18041565849211129195 14466204 15 18412268298832783483 14866123 147 17688870831075536722 15042514 8 18267307529947998864 151778 21 17908150120200622589 15420108 30 17128722798664838788 15815584 197 18129389206971631335 17868525 174 18339082704464466745 17980427 23 16630236000308431471 1813 80 18272662241848468702 18785283 64 18194123151292368559 19301679 30 18267309724866814666 20739085 24 18201164359559009240 21304303 282 17687166609194790509 21344244 78 18342455984367969024 22033318 11 17982772690456658337 23559900 14 17531245136565391663 23845131 108 17333093018485301560 24893989 43 15023414045842741360 249057 25 17774730870240431211 3380486 145 17983257630739752764 3886686 26 17184742499246294082 513202 73 18125452912373465602 6009941 240 17896024469234299574 6086070 43 18335965520876292071 621550 5 17967810557014916029 6442390 28 16895685856810631120 6703917 75 16820823395857863677 7164475 11 18339080372724337148 79837 15 17621319035735519384 8509985 295 18341337772337021895 > 523.1 12.55 5.6 1.56 6.37 9.73 0.05 -17.12 -4.19 -1.37 -0.79 0.49 -0.18 0.31 > 1113.752 > 288.2 > 2 5 10 $$$$