@MOLECULE 116152 65 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4627 -1.2071 3.0002 Cl 1 noname -0.0687 2 C1 1.8314 -0.7931 3.1159 C.2 1 noname 0.0472 3 C2 1.3117 -0.1392 4.2743 C.2 1 noname 0.0742 4 C3 0.9187 -1.0814 2.0633 C.2 1 noname 0.0075 5 C4 -0.0599 0.2128 4.4502 C.2 1 noname 0.0750 6 C5 2.2327 0.3171 5.3302 C.2 1 noname 0.0414 7 C6 -0.4718 -0.7330 2.1769 C.2 1 noname 0.0074 8 F1 -0.4778 0.7799 5.5440 F 1 noname -0.1557 9 C7 -0.9505 -0.0804 3.3840 C.2 1 noname 0.0318 10 O1 2.4334 -0.3694 6.3554 O.2 1 noname -0.2894 11 N1 2.9170 1.6280 5.1317 N.3 1 noname -0.0618 12 C8 -1.4099 -1.0279 1.1119 C.2 1 noname 0.0477 13 C9 2.2314 2.6930 4.2961 C.3 1 noname 0.0190 14 C10 3.5160 2.0586 6.4273 C.3 1 noname 0.0190 15 N2 -2.4971 -0.1849 1.0565 N.2 1 noname -0.2217 16 C11 -1.3278 -2.1080 0.1570 C.2 1 noname 0.0411 17 C12 1.7060 3.9417 5.0600 C.3 1 noname 0.0119 18 C13 2.5814 2.9844 7.2740 C.3 1 noname 0.0119 19 C14 -3.5337 -0.3148 0.1805 C.2 1 noname 0.0455 20 C15 -0.3801 -3.0251 0.0183 C.1 1 noname -0.0100 21 C16 -2.4121 -2.2247 -0.7343 C.2 1 noname 0.0371 22 N3 1.4826 3.6520 6.5022 N.3 1 noname -0.2957 23 N4 -3.4589 -1.3540 -0.6991 N.2 1 noname -0.2304 24 C17 0.4659 -3.8715 -0.1393 C.1 1 noname -0.0269 25 C18 -2.4140 -3.3033 -1.7183 C.3 1 noname 0.0467 26 C19 1.0803 4.8784 7.1889 C.3 1 noname 0.0301 27 C20 1.4094 -4.7970 -0.2988 C.2 1 noname -0.0258 28 C21 -3.6401 -4.1918 -1.4986 C.3 1 noname -0.0597 29 C22 2.2795 5.8232 7.2900 C.3 1 noname 0.0585 30 C23 0.5812 4.5358 8.5940 C.3 1 noname -0.0473 31 C24 2.6349 -4.7028 0.4326 C.2 1 noname 0.0129 32 C25 1.2266 -5.9032 -1.1948 C.2 1 noname -0.0243 33 O2 1.8888 7.0143 7.9570 O.3 1 noname -0.3946 34 N5 3.5791 -5.6914 0.2310 N.2 1 noname -0.2633 35 C26 2.2157 -6.9124 -1.3869 C.2 1 noname -0.0315 36 C27 3.4105 -6.7587 -0.6294 C.2 1 noname 0.0173 37 N6 4.3895 -7.6653 -0.7531 N.3 1 noname -0.1209 38 H1 1.2875 -1.5730 1.1631 H 1 noname 0.0645 39 H2 -1.9996 0.1950 3.4919 H 1 noname 0.0660 40 H3 3.0072 3.0613 3.6248 H 1 noname 0.0449 41 H4 1.3477 2.2009 3.8898 H 1 noname 0.0449 42 H5 3.6468 1.1382 6.9964 H 1 noname 0.0449 43 H6 4.3845 2.6564 6.1507 H 1 noname 0.0449 44 H7 2.4977 4.6903 5.0329 H 1 noname 0.0444 45 H8 0.7215 4.1746 4.6543 H 1 noname 0.0444 46 H9 2.0674 2.3365 7.9840 H 1 noname 0.0444 47 H10 3.2039 3.8031 7.6350 H 1 noname 0.0444 48 H11 -4.3773 0.3754 0.1833 H 1 noname 0.1061 49 H12 -2.5258 -2.8225 -2.6900 H 1 noname 0.0329 50 H13 -1.5297 -3.9042 -1.5060 H 1 noname 0.0329 51 H14 0.2839 5.3294 6.5969 H 1 noname 0.0488 52 H15 -3.8118 -4.3163 -0.4294 H 1 noname 0.0234 53 H16 -4.5132 -3.7255 -1.9549 H 1 noname 0.0234 54 H17 -3.4687 -5.1668 -1.9549 H 1 noname 0.0234 55 H18 3.0226 5.3577 7.9375 H 1 noname 0.0579 56 H19 2.5527 6.1313 6.2807 H 1 noname 0.0579 57 H20 0.5397 3.4529 8.7109 H 1 noname 0.0247 58 H21 1.2628 4.9552 9.3341 H 1 noname 0.0247 59 H22 -0.4145 4.9552 8.7382 H 1 noname 0.0247 60 H23 2.8454 -3.8925 1.1306 H 1 noname 0.0853 61 H24 0.2946 -5.9803 -1.7547 H 1 noname 0.0637 62 H25 1.9333 6.8788 8.9063 H 1 noname 0.2100 63 H26 2.0677 -7.7489 -2.0699 H 1 noname 0.0656 64 H27 4.1640 -8.6487 -0.7996 H 1 noname 0.1257 65 H28 5.3527 -7.3653 -0.7996 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 26 22 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 2 34 27 32 1 35 29 33 1 36 31 34 1 37 32 35 2 38 34 36 2 39 35 36 1 40 36 37 1 41 4 38 1 42 9 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 30 58 1 62 30 59 1 63 31 60 1 64 32 61 1 65 33 62 1 66 35 63 1 67 37 64 1 68 37 65 1 @SUBSTRUCTURE 1 noname 1