@MOLECULE 116183 65 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.8225 -6.0101 0.5185 Cl 1 noname -0.0687 2 C1 -2.3402 -6.0508 -0.2858 C.2 1 noname 0.0472 3 C2 -1.5336 -4.8829 -0.4373 C.2 1 noname 0.0742 4 C3 -1.8231 -7.2567 -0.8531 C.2 1 noname 0.0075 5 C4 -0.2429 -4.9025 -1.0647 C.2 1 noname 0.0749 6 C5 -2.1227 -3.6199 0.0531 C.2 1 noname 0.0408 7 C6 -0.5483 -7.3105 -1.5431 C.2 1 noname 0.0073 8 F1 0.4785 -3.8215 -1.1241 F 1 noname -0.1557 9 C7 0.2315 -6.1092 -1.6154 C.2 1 noname 0.0318 10 O1 -3.2715 -3.5880 0.5447 O.2 1 noname -0.2895 11 N1 -1.2998 -2.3917 -0.0599 N.3 1 noname -0.0635 12 C8 0.0098 -8.5114 -2.1577 C.2 1 noname 0.0477 13 C9 -1.6863 -1.4167 0.9933 C.3 1 noname 0.0067 14 C10 -1.2874 -1.8209 -1.4483 C.3 1 noname 0.0067 15 N2 1.2010 -8.3957 -2.8688 N.2 1 noname -0.2217 16 C11 -0.5503 -9.8338 -2.0854 C.2 1 noname 0.0411 17 C12 -0.5071 -0.4196 1.1344 C.3 1 noname -0.0317 18 C13 -0.4142 -0.5425 -1.5948 C.3 1 noname -0.0317 19 C14 1.8460 -9.4399 -3.4611 C.2 1 noname 0.0455 20 C15 -1.6503 -10.1324 -1.4791 C.1 1 noname -0.0100 21 C16 0.1256 -10.9074 -2.6972 C.2 1 noname 0.0371 22 C17 -0.0059 0.1268 -0.2423 C.3 1 noname -0.0018 23 N3 1.2944 -10.6793 -3.3582 N.2 1 noname -0.2304 24 C18 -2.6758 -10.2740 -0.8839 C.1 1 noname -0.0269 25 C19 -0.4240 -12.2580 -2.6231 C.3 1 noname 0.0467 26 C20 1.4941 0.4143 -0.2102 C.3 1 noname 0.0049 27 C21 -0.2037 1.6309 -0.3658 C.3 1 noname 0.0049 28 C22 -3.8017 -10.4098 -0.2218 C.2 1 noname -0.0258 29 C23 -0.6943 -12.7769 -4.0368 C.3 1 noname -0.0597 30 N4 1.2494 1.8499 -0.4131 N.3 1 noname -0.3051 31 C24 -3.7932 -10.3487 1.2025 C.2 1 noname 0.0129 32 C25 -5.0054 -10.6739 -0.9385 C.2 1 noname -0.0243 33 C26 1.6698 2.5887 0.7764 C.3 1 noname -0.0133 34 N5 -5.0081 -10.5662 1.8108 N.2 1 noname -0.2633 35 C27 -6.2370 -10.8924 -0.2771 C.2 1 noname -0.0315 36 C28 -6.1907 -10.8284 1.1492 C.2 1 noname 0.0173 37 N6 -7.3123 -11.0258 1.8554 N.3 1 noname -0.1209 38 H1 -2.4197 -8.1637 -0.7564 H 1 noname 0.0645 39 H2 1.2076 -6.1135 -2.1003 H 1 noname 0.0660 40 H3 -2.5476 -0.8688 0.6111 H 1 noname 0.0436 41 H4 -1.7668 -1.9779 1.9243 H 1 noname 0.0436 42 H5 -0.8208 -2.5872 -2.0673 H 1 noname 0.0436 43 H6 -2.3163 -1.5168 -1.6406 H 1 noname 0.0436 44 H7 -0.9049 0.4387 1.6758 H 1 noname 0.0286 45 H8 0.3200 -0.9927 1.5535 H 1 noname 0.0286 46 H9 0.5169 -0.8755 -2.0534 H 1 noname 0.0286 47 H10 -1.0443 0.1848 -2.1068 H 1 noname 0.0286 48 H11 2.7792 -9.2876 -4.0033 H 1 noname 0.1061 49 H12 0.3609 -12.8777 -2.1895 H 1 noname 0.0329 50 H13 -1.3852 -12.1633 -2.1178 H 1 noname 0.0329 51 H14 1.9026 0.2411 0.7854 H 1 noname 0.0436 52 H15 1.9903 -0.0080 -1.0840 H 1 noname 0.0436 53 H16 -0.6520 1.8858 -1.3261 H 1 noname 0.0436 54 H17 -0.6149 2.0451 0.5548 H 1 noname 0.0436 55 H18 -0.6930 -13.8669 -4.0302 H 1 noname 0.0234 56 H19 -1.6653 -12.4167 -4.3766 H 1 noname 0.0234 57 H20 0.0830 -12.4167 -4.7108 H 1 noname 0.0234 58 H21 -2.9022 -10.1459 1.7967 H 1 noname 0.0853 59 H22 -4.9834 -10.7098 -2.0277 H 1 noname 0.0637 60 H23 1.9474 1.8855 1.5617 H 1 noname 0.0394 61 H24 2.5269 3.2157 0.5306 H 1 noname 0.0394 62 H25 0.8487 3.2157 1.1238 H 1 noname 0.0394 63 H26 -7.1558 -11.0956 -0.8271 H 1 noname 0.0656 64 H27 -7.8866 -10.2388 2.1216 H 1 noname 0.1257 65 H28 -7.5833 -11.9617 2.1216 H 1 noname 0.1257 @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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 22 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 30 1 34 28 31 2 35 28 32 1 36 30 33 1 37 31 34 1 38 32 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 4 38 1 43 9 39 1 44 13 40 1 45 13 41 1 46 14 42 1 47 14 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 18 47 1 52 19 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 29 55 1 60 29 56 1 61 29 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 35 63 1 68 37 64 1 69 37 65 1 @SUBSTRUCTURE 1 noname 1