@MOLECULE 116012 65 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4277 -0.9001 2.9107 Cl 1 noname -0.0687 2 C1 1.7696 -0.6468 3.0911 C.2 1 noname 0.0472 3 C2 1.2256 -0.1074 4.2964 C.2 1 noname 0.0742 4 C3 0.8542 -0.9613 2.0498 C.2 1 noname 0.0075 5 C4 -0.1641 0.1043 4.5355 C.2 1 noname 0.0750 6 C5 2.1233 0.3557 5.3553 C.2 1 noname 0.0414 7 C6 -0.5560 -0.7468 2.2218 C.2 1 noname 0.0074 8 F1 -0.5959 0.5695 5.6712 F 1 noname -0.1557 9 C7 -1.0541 -0.2157 3.4784 C.2 1 noname 0.0318 10 O1 2.3626 -0.3383 6.3670 O.2 1 noname -0.2894 11 N1 2.7371 1.7017 5.1613 N.3 1 noname -0.0618 12 C8 -1.4996 -1.0603 1.1669 C.2 1 noname 0.0477 13 C9 3.3821 2.1057 6.4391 C.3 1 noname 0.0190 14 C10 1.9667 2.7711 4.4157 C.3 1 noname 0.0190 15 N2 -2.6495 -0.3057 1.1834 N.2 1 noname -0.2217 16 C11 -1.3593 -2.0762 0.1525 C.2 1 noname 0.0411 17 C12 2.3704 2.7813 7.4002 C.3 1 noname 0.0119 18 C13 1.3124 3.8781 5.2841 C.3 1 noname 0.0119 19 C14 -3.6943 -0.4683 0.3232 C.2 1 noname 0.0455 20 C15 -0.3478 -2.9050 -0.0544 C.1 1 noname -0.0100 21 C16 -2.4499 -2.2295 -0.7223 C.2 1 noname 0.0371 22 N3 1.2239 3.5220 6.7343 N.3 1 noname -0.2977 23 N4 -3.5603 -1.4480 -0.6165 N.2 1 noname -0.2304 24 C17 0.5538 -3.6762 -0.2738 C.1 1 noname -0.0269 25 C18 -2.3905 -3.2484 -1.7663 C.3 1 noname 0.0467 26 C19 0.7158 4.7362 7.4451 C.3 1 noname 0.0097 27 C20 1.5566 -4.5200 -0.5009 C.2 1 noname -0.0258 28 C21 -3.5375 -4.2426 -1.5746 C.3 1 noname -0.0597 29 C22 0.3244 4.5558 8.9209 C.3 1 noname -0.0375 30 C23 1.7409 5.8152 7.8596 C.3 1 noname -0.0375 31 C24 2.7784 -4.3903 0.2300 C.2 1 noname 0.0129 32 C25 1.4429 -5.5712 -1.4708 C.2 1 noname -0.0243 33 C26 1.5097 5.4425 9.3278 C.3 1 noname -0.0503 34 N5 3.7871 -5.2939 -0.0441 N.2 1 noname -0.2633 35 C27 2.4978 -6.4929 -1.7372 C.2 1 noname -0.0315 36 C28 3.6858 -6.3083 -0.9759 C.2 1 noname 0.0173 37 N6 4.7244 -7.1332 -1.1665 N.3 1 noname -0.1209 38 H1 1.2360 -1.3693 1.1139 H 1 noname 0.0645 39 H2 -2.1210 -0.0533 3.6319 H 1 noname 0.0660 40 H3 3.7015 1.1770 6.9119 H 1 noname 0.0449 41 H4 4.1197 2.8611 6.1683 H 1 noname 0.0449 42 H5 2.7136 3.2768 3.8037 H 1 noname 0.0449 43 H6 1.1418 2.2400 3.9408 H 1 noname 0.0449 44 H7 1.8985 1.9697 7.9540 H 1 noname 0.0444 45 H8 2.9321 3.5494 7.9317 H 1 noname 0.0444 46 H9 1.9766 4.7412 5.2413 H 1 noname 0.0444 47 H10 0.2794 3.9681 4.9480 H 1 noname 0.0444 48 H11 -4.5888 0.1517 0.3836 H 1 noname 0.1061 49 H12 -2.5625 -2.7245 -2.7065 H 1 noname 0.0329 50 H13 -1.4570 -3.7878 -1.6058 H 1 noname 0.0329 51 H14 -0.0288 4.9419 6.6761 H 1 noname 0.0467 52 H15 -3.7126 -4.3943 -0.5095 H 1 noname 0.0234 53 H16 -4.4415 -3.8483 -2.0388 H 1 noname 0.0234 54 H17 -3.2757 -5.1934 -2.0388 H 1 noname 0.0234 55 H18 -0.6219 5.0528 9.1344 H 1 noname 0.0282 56 H19 0.4836 3.5261 9.2409 H 1 noname 0.0282 57 H20 2.7469 5.5380 7.5445 H 1 noname 0.0282 58 H21 1.3603 6.8149 7.6503 H 1 noname 0.0282 59 H22 2.9378 -3.6173 0.9818 H 1 noname 0.0853 60 H23 0.5133 -5.6742 -2.0305 H 1 noname 0.0637 61 H24 1.1666 6.3079 9.8947 H 1 noname 0.0268 62 H25 2.3331 4.8357 9.7047 H 1 noname 0.0268 63 H26 2.4021 -7.2884 -2.4762 H 1 noname 0.0656 64 H27 4.5719 -8.1291 -1.2383 H 1 noname 0.1257 65 H28 5.6598 -6.7592 -1.2383 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 33 1 37 31 34 1 38 32 35 2 39 34 36 2 40 35 36 1 41 36 37 1 42 4 38 1 43 9 39 1 44 13 40 1 45 13 41 1 46 14 42 1 47 14 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 18 47 1 52 19 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 35 63 1 68 37 64 1 69 37 65 1 @SUBSTRUCTURE 1 noname 1