@MOLECULE 112500549 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.3139 -5.7404 0.8650 Cl 1 noname -0.0867 2 O1 -5.0636 -0.1928 0.8387 O.3 1 noname -0.2702 3 O2 -2.3807 2.7973 0.1761 O.2 1 noname -0.2520 4 N1 0.5161 2.1015 0.0262 N.3 1 noname 0.0091 5 N2 -1.0678 -1.0497 0.2254 N.3 1 noname 0.0817 6 N3 1.5501 1.3045 0.0120 N.2 1 noname -0.2894 7 N4 -2.7895 0.5561 0.4192 N.2 1 noname -0.1554 8 C1 -0.1777 -0.0162 0.0818 C.2 1 noname 0.0595 9 C2 1.2173 -0.0056 0.0086 C.2 1 noname 0.0449 10 C3 -0.5763 1.3220 0.0737 C.2 1 noname -0.0286 11 C4 2.1160 -1.1543 -0.0569 C.3 1 noname 0.0521 12 C5 3.0627 -1.1304 1.1449 C.3 1 noname -0.0505 13 C6 -2.3953 -0.7688 0.4294 C.2 1 noname 0.0273 14 C7 -1.9533 1.6236 0.2222 C.2 1 noname 0.1190 15 C8 -3.3174 -1.7873 0.6402 C.2 1 noname 0.0086 16 C9 0.5415 3.5109 -0.0028 C.3 1 noname -0.0274 17 C10 4.0045 -2.3341 1.0762 C.3 1 noname -0.0650 18 C11 -4.6575 -1.4803 0.8448 C.2 1 noname 0.0260 19 C12 -2.8993 -3.1129 0.6465 C.2 1 noname 0.0054 20 C13 -5.5795 -2.4988 1.0556 C.2 1 noname -0.0129 21 C14 -3.8213 -4.1315 0.8573 C.2 1 noname -0.0178 22 C15 -5.1614 -3.8244 1.0619 C.2 1 noname -0.0120 23 C16 -5.6457 0.1259 2.0941 C.3 1 noname 0.0506 24 C17 -6.1059 1.5850 2.0872 C.3 1 noname -0.0410 25 H1 1.5316 -2.0742 -0.0408 H 1 noname 0.0332 26 H2 2.6970 -1.1090 -0.9780 H 1 noname 0.0332 27 H3 -0.7622 -1.9693 0.1833 H 1 noname 0.0653 28 H4 2.4817 -1.1757 2.0660 H 1 noname 0.0267 29 H5 3.6471 -0.2104 1.1288 H 1 noname 0.0267 30 H6 1.0356 3.8467 -0.9145 H 1 noname 0.0453 31 H7 -0.4790 3.8933 0.0193 H 1 noname 0.0453 32 H8 1.0875 3.8824 0.8643 H 1 noname 0.0453 33 H9 4.6790 -2.3171 1.9323 H 1 noname 0.0230 34 H10 3.4201 -3.2541 1.0923 H 1 noname 0.0230 35 H11 4.5855 -2.2888 0.1551 H 1 noname 0.0230 36 H12 -1.9158 -3.3383 0.4964 H 1 noname 0.0646 37 H13 -6.5630 -2.2735 1.2057 H 1 noname 0.0650 38 H14 -5.8381 -4.5719 1.2166 H 1 noname 0.0639 39 H15 -6.5020 -0.5243 2.2730 H 1 noname 0.0568 40 H16 -4.9083 -0.0188 2.8837 H 1 noname 0.0568 41 H17 -6.5527 1.8296 3.0508 H 1 noname 0.0254 42 H18 -6.8432 1.7297 1.2975 H 1 noname 0.0254 43 H19 -5.2495 2.2352 1.9082 H 1 noname 0.0254 @BOND 1 1 21 1 2 2 18 1 3 2 23 1 4 3 14 2 5 4 6 1 6 4 10 1 7 4 16 1 8 5 8 1 9 5 13 1 10 5 27 1 11 6 9 2 12 7 13 2 13 7 14 1 14 8 9 1 15 8 10 2 16 9 11 1 17 10 14 1 18 11 12 1 19 11 25 1 20 11 26 1 21 12 17 1 22 12 28 1 23 12 29 1 24 13 15 1 25 15 18 2 26 15 19 1 27 16 30 1 28 16 31 1 29 16 32 1 30 17 33 1 31 17 34 1 32 17 35 1 33 18 20 1 34 19 21 2 35 19 36 1 36 20 22 2 37 20 37 1 38 21 22 1 39 22 38 1 40 23 24 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1