@MOLECULE 116155 65 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5232 -1.2022 2.9343 Cl 1 noname -0.0687 2 C1 1.8965 -0.7871 3.1003 C.2 1 noname 0.0472 3 C2 1.4117 -0.1403 4.2776 C.2 1 noname 0.0742 4 C3 0.9531 -1.0676 2.0730 C.2 1 noname 0.0075 5 C4 0.0463 0.2121 4.4958 C.2 1 noname 0.0750 6 C5 2.3638 0.3081 5.3091 C.2 1 noname 0.0414 7 C6 -0.4330 -0.7184 2.2294 C.2 1 noname 0.0074 8 F1 -0.3387 0.7724 5.6050 F 1 noname -0.1557 9 C7 -0.8754 -0.0732 3.4542 C.2 1 noname 0.0318 10 O1 2.5934 -0.3853 6.3235 O.2 1 noname -0.2894 11 N1 3.0437 1.6195 5.0992 N.3 1 noname -0.0618 12 C8 -1.4022 -1.0053 1.1904 C.2 1 noname 0.0477 13 C9 3.6808 2.0409 6.3796 C.3 1 noname 0.0189 14 C10 2.3353 2.6907 4.2910 C.3 1 noname 0.0189 15 N2 -2.4895 -0.1607 1.1722 N.2 1 noname -0.2217 16 C11 -1.3494 -2.0791 0.2264 C.2 1 noname 0.0411 17 C12 2.7725 2.9622 7.2592 C.3 1 noname 0.0117 18 C13 1.8341 3.9349 5.0781 C.3 1 noname 0.0117 19 C14 -3.5513 -0.2837 0.3261 C.2 1 noname 0.0455 20 C15 -0.4073 -2.9964 0.0541 C.1 1 noname -0.0100 21 C16 -2.4594 -2.1888 -0.6336 C.2 1 noname 0.0371 22 N3 1.6526 3.6361 6.5242 N.3 1 noname -0.2981 23 N4 -3.5036 -1.3172 -0.5621 N.2 1 noname -0.2304 24 C17 0.4326 -3.8427 -0.1336 C.1 1 noname -0.0269 25 C18 -2.4915 -3.2610 -1.6240 C.3 1 noname 0.0467 26 C19 1.2721 4.8584 7.2304 C.3 1 noname 0.0242 27 C20 1.3699 -4.7681 -0.3267 C.2 1 noname -0.0258 28 C21 -3.7117 -4.1496 -1.3744 C.3 1 noname -0.0597 29 C22 0.8137 4.5071 8.6472 C.3 1 noname 0.0640 30 C23 2.6163 -4.6800 0.3692 C.2 1 noname 0.0129 31 C24 1.1596 -5.8682 -1.2242 C.2 1 noname -0.0243 32 O2 0.4442 5.6943 9.3331 O.3 1 noname -0.3919 33 C25 -0.3891 3.5643 8.5751 C.3 1 noname -0.0377 34 N5 3.5529 -5.6684 0.1337 N.2 1 noname -0.2633 35 C26 2.1413 -6.8773 -1.4516 C.2 1 noname -0.0315 36 C27 3.3579 -6.7298 -0.7284 C.2 1 noname 0.0173 37 N6 4.3317 -7.6367 -0.8864 N.3 1 noname -0.1209 38 H1 1.2948 -1.5536 1.1592 H 1 noname 0.0645 39 H2 -1.9205 0.2026 3.5945 H 1 noname 0.0660 40 H3 3.8270 1.1167 6.9386 H 1 noname 0.0449 41 H4 4.5416 2.6396 6.0816 H 1 noname 0.0449 42 H5 3.0916 3.0626 3.5998 H 1 noname 0.0449 43 H6 1.4395 2.2023 3.9075 H 1 noname 0.0449 44 H7 2.2787 2.3102 7.9798 H 1 noname 0.0444 45 H8 3.4063 3.7778 7.6072 H 1 noname 0.0444 46 H9 2.6256 4.6829 5.0327 H 1 noname 0.0444 47 H10 0.8384 4.1716 4.7028 H 1 noname 0.0444 48 H11 -4.3936 0.4074 0.3580 H 1 noname 0.1061 49 H12 -2.6309 -2.7736 -2.5890 H 1 noname 0.0329 50 H13 -1.6021 -3.8643 -1.4416 H 1 noname 0.0329 51 H14 2.1828 5.4510 7.3169 H 1 noname 0.0457 52 H15 0.4105 5.2581 6.6957 H 1 noname 0.0457 53 H16 -3.8660 -4.2619 -0.3013 H 1 noname 0.0234 54 H17 -4.5932 -3.6905 -1.8221 H 1 noname 0.0234 55 H18 -3.5454 -5.1294 -1.8221 H 1 noname 0.0234 56 H19 1.6249 4.0734 9.2320 H 1 noname 0.0610 57 H20 2.8482 -3.8746 1.0661 H 1 noname 0.0853 58 H21 0.2115 -5.9406 -1.7571 H 1 noname 0.0637 59 H22 0.4908 5.5444 10.2802 H 1 noname 0.2104 60 H23 -0.7129 3.3106 9.5845 H 1 noname 0.0257 61 H24 -1.2047 4.0559 8.0447 H 1 noname 0.0257 62 H25 -0.1067 2.6549 8.0447 H 1 noname 0.0257 63 H26 1.9723 -7.7091 -2.1354 H 1 noname 0.0656 64 H27 4.1025 -8.6185 -0.9460 H 1 noname 0.1257 65 H28 5.2948 -7.3384 -0.9460 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 29 26 1 32 27 30 2 33 27 31 1 34 29 32 1 35 29 33 1 36 30 34 1 37 31 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 26 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 30 57 1 61 31 58 1 62 32 59 1 63 33 60 1 64 33 61 1 65 33 62 1 66 35 63 1 67 37 64 1 68 37 65 1 @SUBSTRUCTURE 1 noname 1