@MOLECULE 116087 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.1463 0.0251 -1.5779 Cl 1 noname -0.0687 2 C1 0.1132 0.6284 -0.3885 C.2 1 noname 0.0472 3 C2 0.3524 1.8974 0.2177 C.2 1 noname 0.0742 4 C3 -1.0209 -0.1119 0.0397 C.2 1 noname 0.0075 5 C4 -0.4699 2.4283 1.2546 C.2 1 noname 0.0749 6 C5 1.5047 2.6994 -0.2352 C.2 1 noname 0.0408 7 C6 -1.8913 0.4044 1.0656 C.2 1 noname 0.0073 8 F1 -0.1858 3.5719 1.8060 F 1 noname -0.1557 9 C7 -1.6066 1.6837 1.6746 C.2 1 noname 0.0318 10 O1 2.6193 2.5399 0.3077 O.2 1 noname -0.2895 11 N1 1.3555 3.7030 -1.3382 N.3 1 noname -0.0635 12 C8 -3.0579 -0.3484 1.4695 C.2 1 noname 0.0477 13 C9 2.3288 4.8207 -1.1883 C.3 1 noname 0.0076 14 C10 0.0095 4.1642 -1.8160 C.3 1 noname 0.0076 15 N2 -4.1233 0.4192 1.8889 N.2 1 noname -0.2217 16 C11 -3.2002 -1.7794 1.4604 C.2 1 noname 0.0411 17 C12 1.8611 5.9300 -0.2026 C.3 1 noname -0.0241 18 C13 -0.6648 5.2280 -0.9080 C.3 1 noname -0.0241 19 C14 -5.3171 -0.0884 2.3021 C.2 1 noname 0.0455 20 C15 -2.3102 -2.6962 1.1113 C.1 1 noname -0.0100 21 C16 -4.4430 -2.2819 1.8878 C.2 1 noname 0.0371 22 C17 0.3167 6.2478 -0.2206 C.3 1 noname 0.0123 23 N3 -5.4411 -1.4485 2.2863 N.2 1 noname -0.2304 24 C18 -1.5248 -3.5576 0.7977 C.1 1 noname -0.0269 25 C19 -4.6652 -3.7248 1.9039 C.3 1 noname 0.0467 26 N4 -0.2084 6.5540 1.1507 N.3 1 noname -0.2956 27 C20 -0.6480 -4.4962 0.4494 C.2 1 noname -0.0258 28 C21 -4.9873 -4.1754 3.3301 C.3 1 noname -0.0597 29 C22 0.1437 7.9356 1.6374 C.3 1 noname 0.0222 30 C23 -0.2428 5.4197 2.1491 C.3 1 noname 0.0222 31 C24 0.6247 -4.1209 -0.0832 C.2 1 noname 0.0129 32 C25 -0.9471 -5.8903 0.5971 C.2 1 noname -0.0243 33 C26 0.3915 8.0231 3.1749 C.3 1 noname 0.0595 34 C27 0.9305 5.5133 3.1534 C.3 1 noname 0.0595 35 N5 1.4982 -5.1366 -0.4270 N.2 1 noname -0.2633 36 C28 -0.0306 -6.9212 0.2358 C.2 1 noname -0.0315 37 O2 1.0868 6.8512 3.7224 O.3 1 noname -0.3786 38 C29 1.2175 -6.4791 -0.2879 C.2 1 noname 0.0173 39 N6 2.1358 -7.3844 -0.6521 N.3 1 noname -0.1209 40 H1 -1.2238 -1.0791 -0.4202 H 1 noname 0.0645 41 H2 -2.2520 2.0887 2.4540 H 1 noname 0.0660 42 H3 3.2163 4.3655 -0.7489 H 1 noname 0.0436 43 H4 2.3841 5.2814 -2.1746 H 1 noname 0.0436 44 H5 0.2006 4.6528 -2.7715 H 1 noname 0.0436 45 H6 -0.6244 3.2785 -1.7740 H 1 noname 0.0436 46 H7 2.0702 5.5354 0.7917 H 1 noname 0.0296 47 H8 2.3543 6.8407 -0.5424 H 1 noname 0.0296 48 H9 -1.2881 5.8217 -1.5766 H 1 noname 0.0296 49 H10 -1.1215 4.6630 -0.0954 H 1 noname 0.0296 50 H11 -6.1305 0.5598 2.6283 H 1 noname 0.1061 51 H12 0.2836 7.1485 -0.8336 H 1 noname 0.0468 52 H13 -5.5528 -3.8982 1.2954 H 1 noname 0.0329 53 H14 -3.7145 -4.1776 1.6223 H 1 noname 0.0329 54 H15 -4.9971 -5.2645 3.3735 H 1 noname 0.0234 55 H16 -4.2290 -3.7913 4.0124 H 1 noname 0.0234 56 H17 -5.9653 -3.7913 3.6203 H 1 noname 0.0234 57 H18 1.0932 8.1729 1.1576 H 1 noname 0.0454 58 H19 -0.7378 8.5429 1.4316 H 1 noname 0.0454 59 H20 -1.1596 5.5542 2.7230 H 1 noname 0.0454 60 H21 -0.0903 4.5081 1.5713 H 1 noname 0.0454 61 H22 0.9228 -3.0820 -0.2243 H 1 noname 0.0853 62 H23 -1.9164 -6.1799 1.0030 H 1 noname 0.0637 63 H24 1.0758 8.8550 3.3416 H 1 noname 0.0579 64 H25 -0.5860 8.0165 3.6571 H 1 noname 0.0579 65 H26 0.6790 4.8747 4.0002 H 1 noname 0.0579 66 H27 1.8479 5.3372 2.5916 H 1 noname 0.0579 67 H28 -0.2687 -7.9785 0.3524 H 1 noname 0.0656 68 H29 1.8679 -8.3485 -0.7894 H 1 noname 0.1257 69 H30 3.0960 -7.1027 -0.7894 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 26 30 1 33 27 31 2 34 27 32 1 35 29 33 1 36 30 34 1 37 31 35 1 38 32 36 2 39 33 37 1 40 34 37 1 41 35 38 2 42 36 38 1 43 38 39 1 44 4 40 1 45 9 41 1 46 13 42 1 47 13 43 1 48 14 44 1 49 14 45 1 50 17 46 1 51 17 47 1 52 18 48 1 53 18 49 1 54 19 50 1 55 22 51 1 56 25 52 1 57 25 53 1 58 28 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 34 65 1 70 34 66 1 71 36 67 1 72 39 68 1 73 39 69 1 @SUBSTRUCTURE 1 noname 1