@MOLECULE 136477 48 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.4208 -3.5159 4.1321 Cl 1 noname -0.0728 2 C1 2.0098 -2.0588 3.5190 C.2 1 noname 0.0329 3 C2 3.2532 -1.5096 3.9793 C.2 1 noname 0.0228 4 C3 1.2920 -1.3356 2.5308 C.2 1 noname 0.0076 5 C4 3.8873 -2.0408 5.1217 C.2 1 noname 0.0908 6 C5 3.8276 -0.3133 3.4437 C.2 1 noname -0.0032 7 C6 1.8245 -0.0979 2.0233 C.2 1 noname -0.0084 8 N1 5.1424 -1.7774 5.5313 N.2 1 noname -0.2759 9 N2 3.2747 -2.7527 6.0801 N.2 1 noname -0.1850 10 C7 3.0990 0.3963 2.4677 C.2 1 noname -0.0221 11 C8 1.1043 0.6749 1.0496 C.2 1 noname 0.0613 12 N3 5.2875 -2.2567 6.7181 N.3 1 noname -0.0057 13 C9 4.1496 -2.8633 7.0857 C.2 1 noname -0.0107 14 C10 1.4886 1.8420 0.4065 C.2 1 noname 0.0206 15 C11 -0.1755 0.4470 0.5150 C.2 1 noname 0.0444 16 N4 2.6370 2.5763 0.5032 N.2 1 noname -0.1905 17 N5 0.5028 2.2636 -0.4192 N.3 1 noname -0.0577 18 N6 -0.4829 1.4263 -0.3556 N.2 1 noname -0.2970 19 C12 2.7797 3.7472 -0.1939 C.2 1 noname 0.0804 20 C13 0.5702 3.3945 -1.1779 C.2 1 noname -0.0349 21 N7 4.0007 4.4070 -0.1014 N.3 1 noname -0.0672 22 C14 1.7360 4.1908 -1.0678 C.2 1 noname 0.0221 23 C15 4.8043 4.4267 1.0649 C.2 1 noname 0.1415 24 C16 4.8358 4.8783 -1.1696 C.3 1 noname 0.0921 25 O1 4.4818 4.7865 2.2177 O.2 1 noname -0.2289 26 O2 6.0695 3.9394 0.6155 O.3 1 noname -0.1843 27 C17 4.5968 4.1862 -2.4606 C.2 1 noname 0.0125 28 C18 6.2614 4.7096 -0.5725 C.3 1 noname 0.0800 29 N8 4.0760 4.9286 -3.5154 N.2 1 noname -0.2439 30 C19 4.7633 2.7719 -2.5870 C.2 1 noname -0.0161 31 C20 3.7165 4.4063 -4.7398 C.2 1 noname -0.0003 32 C21 4.4087 2.1982 -3.8347 C.2 1 noname -0.0386 33 C22 3.9070 3.0073 -4.8957 C.2 1 noname -0.0262 34 H1 0.3422 -1.7264 2.1657 H 1 noname 0.0644 35 H2 4.8011 0.0504 3.7726 H 1 noname 0.0631 36 H3 3.5168 1.3173 2.0611 H 1 noname 0.0629 37 H4 6.1358 -2.1726 7.2598 H 1 noname 0.1766 38 H5 3.9671 -3.3608 8.0382 H 1 noname 0.1028 39 H6 -0.8437 -0.3826 0.7459 H 1 noname 0.0864 40 H7 -0.2613 3.6477 -1.8357 H 1 noname 0.0815 41 H8 1.8271 5.1157 -1.6374 H 1 noname 0.0670 42 H9 4.5675 5.8954 -1.4555 H 1 noname 0.0569 43 H10 6.8587 4.0947 -1.2457 H 1 noname 0.0594 44 H11 6.6307 5.6838 -0.2523 H 1 noname 0.0594 45 H12 5.1432 2.1591 -1.7695 H 1 noname 0.0642 46 H13 3.3134 5.0487 -5.5227 H 1 noname 0.0839 47 H14 4.5231 1.1239 -3.9796 H 1 noname 0.0623 48 H15 3.6625 2.5440 -5.8516 H 1 noname 0.0638 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 28 1 33 27 29 2 34 27 30 1 35 29 31 1 36 30 32 2 37 31 33 2 38 32 33 1 39 4 34 1 40 6 35 1 41 10 36 1 42 12 37 1 43 13 38 1 44 15 39 1 45 20 40 1 46 22 41 1 47 24 42 1 48 28 43 1 49 28 44 1 50 30 45 1 51 31 46 1 52 32 47 1 53 33 48 1 @SUBSTRUCTURE 1 noname 1