@MOLECULE 116011 69 72 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5085 -1.2050 2.9631 Cl 1 noname -0.0687 2 C1 1.8861 -0.7700 3.1196 C.2 1 noname 0.0472 3 C2 1.4052 -0.1047 4.2882 C.2 1 noname 0.0742 4 C3 0.9425 -1.0512 2.0927 C.2 1 noname 0.0075 5 C4 0.0432 0.2653 4.4985 C.2 1 noname 0.0750 6 C5 2.3592 0.3444 5.3176 C.2 1 noname 0.0414 7 C6 -0.4400 -0.6849 2.2410 C.2 1 noname 0.0074 8 F1 -0.3387 0.8422 5.6003 F 1 noname -0.1557 9 C7 -0.8786 -0.0212 3.4573 C.2 1 noname 0.0318 10 O1 2.5782 -0.3403 6.3403 O.2 1 noname -0.2894 11 N1 3.0544 1.6457 5.0953 N.3 1 noname -0.0618 12 C8 -1.4094 -0.9724 1.2024 C.2 1 noname 0.0477 13 C9 3.6926 2.0742 6.3728 C.3 1 noname 0.0189 14 C10 2.3604 2.7157 4.2731 C.3 1 noname 0.0189 15 N2 -2.4871 -0.1159 1.1716 N.2 1 noname -0.2217 16 C11 -1.3659 -2.0574 0.2505 C.2 1 noname 0.0411 17 C12 2.7921 3.0152 7.2395 C.3 1 noname 0.0116 18 C13 1.8709 3.9741 5.0449 C.3 1 noname 0.0116 19 C14 -3.5478 -0.2365 0.3237 C.2 1 noname 0.0455 20 C15 -0.4336 -2.9870 0.0912 C.1 1 noname -0.0100 21 C16 -2.4746 -2.1642 -0.6115 C.2 1 noname 0.0371 22 N3 1.6819 3.6934 6.4937 N.3 1 noname -0.2994 23 N4 -3.5091 -1.2802 -0.5528 N.2 1 noname -0.2304 24 C17 0.3973 -3.8446 -0.0846 C.1 1 noname -0.0269 25 C18 -2.5158 -3.2469 -1.5902 C.3 1 noname 0.0467 26 C19 1.3131 4.9276 7.1851 C.3 1 noname 0.0122 27 C20 1.3246 -4.7826 -0.2646 C.2 1 noname -0.0258 28 C21 -3.7467 -4.1189 -1.3344 C.3 1 noname -0.0597 29 C22 0.8468 4.5973 8.6044 C.3 1 noname 0.0259 30 C23 2.5700 -4.7007 0.4340 C.2 1 noname 0.0129 31 C24 1.1046 -5.8902 -1.1505 C.2 1 noname -0.0243 32 N5 0.4780 5.8315 9.2959 N.3 1 noname 0.0007 33 N6 3.4961 -5.7020 0.2122 N.2 1 noname -0.2633 34 C25 2.0756 -6.9126 -1.3639 C.2 1 noname -0.0315 35 S1 -0.0499 5.4575 10.9025 S 1 noname -0.0660 36 C26 3.2917 -6.7707 -0.6386 C.2 1 noname 0.0173 37 O2 -0.2678 6.8061 11.7162 O.2 1 noname -0.1945 38 O3 -1.4188 4.6513 10.8364 O.2 1 noname -0.1945 39 C27 1.1978 4.4549 11.7259 C.3 1 noname 0.0602 40 N7 4.2557 -7.6902 -0.7837 N.3 1 noname -0.1209 41 H1 1.2814 -1.5512 1.1853 H 1 noname 0.0645 42 H2 -1.9210 0.2679 3.5914 H 1 noname 0.0660 43 H3 3.8267 1.1546 6.9424 H 1 noname 0.0449 44 H4 4.5609 2.6598 6.0708 H 1 noname 0.0449 45 H5 3.1229 3.0714 3.5801 H 1 noname 0.0449 46 H6 1.4603 2.2331 3.8924 H 1 noname 0.0449 47 H7 2.2889 2.3768 7.9657 H 1 noname 0.0444 48 H8 3.4340 3.8275 7.5803 H 1 noname 0.0444 49 H9 2.6709 4.7127 4.9936 H 1 noname 0.0444 50 H10 0.8791 4.2177 4.6640 H 1 noname 0.0444 51 H11 -4.3824 0.4643 0.3454 H 1 noname 0.1061 52 H12 -2.6470 -2.7687 -2.5608 H 1 noname 0.0329 53 H13 -1.6338 -3.8580 -1.3984 H 1 noname 0.0329 54 H14 2.2302 5.5109 7.2678 H 1 noname 0.0444 55 H15 0.4576 5.3311 6.6435 H 1 noname 0.0444 56 H16 -3.8988 -4.2267 -0.2605 H 1 noname 0.0234 57 H17 -4.6235 -3.6494 -1.7803 H 1 noname 0.0234 58 H18 -3.5946 -5.1018 -1.7803 H 1 noname 0.0234 59 H19 -0.0703 4.0140 8.5217 H 1 noname 0.0455 60 H20 1.7023 4.1939 9.1461 H 1 noname 0.0455 61 H21 2.8089 -3.8903 1.1226 H 1 noname 0.0853 62 H22 0.1573 -5.9579 -1.6854 H 1 noname 0.0637 63 H23 0.5646 6.7061 8.7982 H 1 noname 0.1439 64 H24 1.8992 -7.7500 -2.0389 H 1 noname 0.0656 65 H25 1.0832 4.5470 12.8060 H 1 noname 0.0440 66 H26 1.0754 3.4115 11.4352 H 1 noname 0.0440 67 H27 2.1904 4.7990 11.4352 H 1 noname 0.0440 68 H28 4.0152 -8.6696 -0.8384 H 1 noname 0.1257 69 H29 5.2227 -7.4037 -0.8384 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 24 27 1 30 25 28 1 31 26 29 1 32 27 30 2 33 27 31 1 34 29 32 1 35 30 33 1 36 31 34 2 37 32 35 1 38 33 36 2 39 34 36 1 40 35 37 2 41 35 38 2 42 35 39 1 43 36 40 1 44 4 41 1 45 9 42 1 46 13 43 1 47 13 44 1 48 14 45 1 49 14 46 1 50 17 47 1 51 17 48 1 52 18 49 1 53 18 50 1 54 19 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 28 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 31 62 1 66 32 63 1 67 34 64 1 68 39 65 1 69 39 66 1 70 39 67 1 71 40 68 1 72 40 69 1 @SUBSTRUCTURE 1 noname 1