@MOLECULE 116091 68 71 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5264 -1.2051 2.9377 Cl 1 noname -0.0687 2 C1 1.8995 -0.7891 3.1000 C.2 1 noname 0.0472 3 C2 1.4125 -0.1415 4.2760 C.2 1 noname 0.0742 4 C3 0.9582 -1.0694 2.0707 C.2 1 noname 0.0075 5 C4 0.0468 0.2117 4.4910 C.2 1 noname 0.0750 6 C5 2.3624 0.3067 5.3095 C.2 1 noname 0.0414 7 C6 -0.4280 -0.7194 2.2239 C.2 1 noname 0.0074 8 F1 -0.3404 0.7726 5.5992 F 1 noname -0.1557 9 C7 -0.8728 -0.0735 3.4474 C.2 1 noname 0.0318 10 O1 2.5895 -0.3865 6.3246 O.2 1 noname -0.2894 11 N1 3.0435 1.6176 5.1006 N.3 1 noname -0.0618 12 C8 -1.3951 -1.0062 1.1828 C.2 1 noname 0.0477 13 C9 3.6781 2.0392 6.3822 C.3 1 noname 0.0189 14 C10 2.3376 2.6889 4.2904 C.3 1 noname 0.0189 15 N2 -2.4818 -0.1610 1.1619 N.2 1 noname -0.2217 16 C11 -1.3407 -2.0804 0.2194 C.2 1 noname 0.0411 17 C12 2.7683 2.9613 7.2595 C.3 1 noname 0.0117 18 C13 1.8352 3.9337 5.0759 C.3 1 noname 0.0117 19 C14 -3.5419 -0.2838 0.3135 C.2 1 noname 0.0455 20 C15 -0.3987 -2.9983 0.0495 C.1 1 noname -0.0100 21 C16 -2.4489 -2.1898 -0.6430 C.2 1 noname 0.0371 22 N3 1.6504 3.6355 6.5217 N.3 1 noname -0.2978 23 N4 -3.4928 -1.3176 -0.5742 N.2 1 noname -0.2304 24 C17 0.4412 -3.8450 -0.1360 C.1 1 noname -0.0269 25 C18 -2.4793 -3.2623 -1.6331 C.3 1 noname 0.0467 26 C19 1.2690 4.8583 7.2266 C.3 1 noname 0.0267 27 C20 1.3783 -4.7711 -0.3266 C.2 1 noname -0.0258 28 C21 -3.7006 -4.1501 -1.3859 C.3 1 noname -0.0597 29 C22 0.8073 4.5078 8.6425 C.3 1 noname 0.0719 30 C23 2.6233 -4.6834 0.3720 C.2 1 noname 0.0129 31 C24 1.1694 -5.8714 -1.2242 C.2 1 noname -0.0243 32 O2 0.4368 5.6955 9.3272 O.3 1 noname -0.3890 33 C25 -0.3959 3.5657 8.5681 C.3 1 noname -0.0351 34 C26 1.9479 3.8199 9.3953 C.3 1 noname -0.0351 35 N5 3.5598 -5.6723 0.1389 N.2 1 noname -0.2633 36 C27 2.1511 -6.8811 -1.4491 C.2 1 noname -0.0315 37 C28 3.3662 -6.7340 -0.7232 C.2 1 noname 0.0173 38 N6 4.3398 -7.6415 -0.8788 N.3 1 noname -0.1209 39 H1 1.3017 -1.5560 1.1578 H 1 noname 0.0645 40 H2 -1.9181 0.2029 3.5853 H 1 noname 0.0660 41 H3 3.8225 1.1151 6.9419 H 1 noname 0.0449 42 H4 4.5398 2.6373 6.0859 H 1 noname 0.0449 43 H5 3.0956 3.0601 3.6007 H 1 noname 0.0449 44 H6 1.4423 2.2009 3.9051 H 1 noname 0.0449 45 H7 2.2725 2.3099 7.9791 H 1 noname 0.0444 46 H8 3.4018 3.7767 7.6085 H 1 noname 0.0444 47 H9 2.6273 4.6813 5.0320 H 1 noname 0.0444 48 H10 0.8406 4.1708 4.6983 H 1 noname 0.0444 49 H11 -4.3839 0.4078 0.3433 H 1 noname 0.1061 50 H12 -2.6164 -2.7753 -2.5986 H 1 noname 0.0329 51 H13 -1.5907 -3.8660 -1.4486 H 1 noname 0.0329 52 H14 2.1798 5.4504 7.3149 H 1 noname 0.0460 53 H15 0.4088 5.2583 6.6898 H 1 noname 0.0460 54 H16 -3.8563 -4.2633 -0.3131 H 1 noname 0.0234 55 H17 -4.5811 -3.6899 -1.8343 H 1 noname 0.0234 56 H18 -3.5345 -5.1297 -1.8343 H 1 noname 0.0234 57 H19 2.8540 -3.8778 1.0690 H 1 noname 0.0853 58 H20 0.2225 -5.9435 -1.7592 H 1 noname 0.0637 59 H21 0.4833 5.5465 10.2744 H 1 noname 0.2108 60 H22 -0.7210 3.3111 9.5769 H 1 noname 0.0260 61 H23 -1.2107 4.0581 8.0372 H 1 noname 0.0260 62 H24 -0.1133 2.6566 8.0372 H 1 noname 0.0260 63 H25 1.7858 3.9176 10.4687 H 1 noname 0.0260 64 H26 1.9756 2.7639 9.1267 H 1 noname 0.0260 65 H27 2.8949 4.2881 9.1267 H 1 noname 0.0260 66 H28 1.9832 -7.7131 -2.1330 H 1 noname 0.0656 67 H29 4.1103 -8.6233 -0.9374 H 1 noname 0.1257 68 H30 5.3031 -7.3436 -0.9374 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 29 33 1 36 29 34 1 37 30 35 1 38 31 36 2 39 35 37 2 40 36 37 1 41 37 38 1 42 4 39 1 43 9 40 1 44 13 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 25 50 1 54 25 51 1 55 26 52 1 56 26 53 1 57 28 54 1 58 28 55 1 59 28 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 34 63 1 67 34 64 1 68 34 65 1 69 36 66 1 70 38 67 1 71 38 68 1 @SUBSTRUCTURE 1 noname 1