20885143 -OEChem-03192403243D 59 62 0 1 0 0 0 0 0999 V2000 4.0760 -1.0164 -1.9090 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6374 3.2482 0.2821 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3968 1.8444 0.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0888 0.0432 -0.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8440 1.2741 0.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 1.6704 -0.1498 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0550 -2.2445 -0.2027 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0577 -0.3575 1.1793 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3240 -1.6842 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3730 -1.1746 -1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3265 0.6215 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3869 1.0232 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3834 -3.4848 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 -0.5712 2.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 2.2385 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0813 1.8655 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 2.0259 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 1.2782 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 1.7771 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 1.0613 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 0.0674 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 -0.1392 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -0.6309 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5675 -0.3090 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -1.3356 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3936 1.1305 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3519 -0.6235 1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 -2.6695 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6031 -1.9524 1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0832 -2.9760 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 -2.5522 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0284 0.0825 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0853 -1.5116 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7473 -2.4196 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0008 -0.9411 -1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4323 -1.5906 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0019 0.9151 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1406 1.5171 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0116 1.3526 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 0.5740 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8436 -4.2584 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4750 -3.9071 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0773 -3.2481 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1718 0.3778 3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2907 -0.9857 2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8343 -1.2563 3.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 2.9245 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8494 2.8174 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 2.7696 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 1.1626 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 0.2615 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 2.7231 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 -0.3455 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 -1.5538 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 2.6746 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7703 0.1613 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -3.4881 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2062 -2.1871 2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -4.0126 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 17 2 0 0 0 0 3 26 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 51 1 0 0 0 0 6 20 1 0 0 0 0 6 26 1 0 0 0 0 6 55 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 20885143 > 1 > 27 90 151 116 84 106 110 107 79 61 28 14 117 2 1 140 66 13 64 52 77 136 10 63 37 58 122 101 45 104 134 88 147 36 75 130 150 102 114 145 6 42 148 124 72 92 51 8 3 126 137 44 78 115 57 149 144 68 82 98 50 103 53 9 30 65 11 47 94 129 139 131 83 118 49 16 56 29 54 81 109 59 142 21 12 20 69 105 7 96 74 93 39 112 141 4 87 146 55 152 123 111 22 80 34 138 120 43 67 41 143 97 128 95 71 25 5 35 108 70 121 119 60 40 99 62 86 31 26 76 91 33 133 85 17 73 18 15 23 125 113 19 48 89 38 100 132 24 46 32 135 127 > 33 1 -0.2 10 0.27 11 0.27 12 0.27 16 0.3 17 0.54 18 0.09 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 0.1 23 -0.15 24 0.09 25 0.1 26 0.54 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.81 5 -0.73 51 0.37 52 0.15 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 > 7.6 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 18 19 20 21 22 23 rings 6 24 25 27 28 29 30 rings 6 4 7 8 9 10 11 rings 7 1 6 20 22 24 25 26 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 013EAE970000001B > 86.1392 > 45.686 > 10066227 112 10447928365015797131 10939801 23 18200592635150919926 11135609 99 18334857195654208926 11963148 33 18340199786592863614 11991303 11 14201695181706166617 12166972 35 17967256403059902533 13383668 362 18269816736954530416 13533116 47 18335419054806762712 1361 4 18409448128295034471 13782708 43 17894630340082602069 13944108 23 8357445624339595678 14211702 104 18411139117112139990 14251757 52 11527943452555533306 15064981 113 14273727439542013155 15183329 4 18409171030101099103 15326921 28 17556876728494884473 15352257 5 18410012156522390115 16110190 28 17989491844578817063 16994733 274 12103545495253012510 17780758 139 17632304501912316025 190975 80 18201719582903071511 19377110 9 17418099784296110889 19958102 18 17095242536112169427 20028762 73 18339359669879068830 2026 5 17967531242866334427 20691028 202 9511460017861346147 21197605 99 18413388748474106862 21987483 16 18267861855580645130 22149856 69 17417545634893994913 23522609 53 18122940696187887389 2748736 6 9439405705421161775 3383291 50 18261111863767802475 3711267 37 12319154271025793378 393628 194 9150911485730439459 4058900 60 9583525334356656301 439807 62 18335420180051205991 44880568 143 16371001897491496789 50009960 94 17824807959328633498 5104073 3 18059858320291555816 5718773 13 18261109651684635603 59682541 52 13840264771553294592 6898599 12 8285611209846123408 9689198 14 12391510901538438957 9980921 221 12613036020231070015 > 594.55 23.97 3.37 1.57 13.54 0.99 0.38 16.34 7.46 0.65 0.07 0.15 0.73 -1.65 > 1255.512 > 333.5 > 2 5 10 $$$$