@MOLECULE 116135 59 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.4682 8.3576 5.0689 Cl 1 noname -0.0687 2 C1 2.8397 7.9402 4.9289 C.2 1 noname 0.0472 3 C2 2.1161 7.4181 6.0385 C.2 1 noname 0.0742 4 C3 2.1491 8.0969 3.7082 C.2 1 noname 0.0075 5 C4 0.7150 7.0937 5.9708 C.2 1 noname 0.0750 6 C5 2.9157 7.1995 7.2747 C.2 1 noname 0.0411 7 C6 0.7491 7.7389 3.5847 C.2 1 noname 0.0073 8 F1 0.0828 6.6631 7.0232 F 1 noname -0.1557 9 C7 0.0392 7.2521 4.7389 C.2 1 noname 0.0318 10 O1 4.1650 7.2132 7.3138 O.2 1 noname -0.2894 11 N1 2.0519 6.9644 8.4501 N.3 1 noname -0.0626 12 C8 0.0442 7.8614 2.3086 C.2 1 noname 0.0477 13 C9 2.5244 7.0923 9.8339 C.3 1 noname 0.0155 14 C10 1.3812 5.6599 8.6641 C.3 1 noname 0.0155 15 N2 -1.2782 7.4471 2.2789 N.2 1 noname -0.2217 16 C11 0.5713 8.3778 1.0605 C.2 1 noname 0.0411 17 C12 1.4265 6.0633 10.1260 C.3 1 noname 0.0222 18 C13 -2.0746 7.5120 1.1794 C.2 1 noname 0.0455 19 C14 1.7761 8.8086 0.8742 C.1 1 noname -0.0100 20 C15 -0.2649 8.4408 -0.0785 C.2 1 noname 0.0371 21 C16 0.1385 6.5512 10.7820 C.3 1 noname 0.0073 22 C17 1.5590 4.9913 11.1856 C.3 1 noname 0.0073 23 N3 -1.5507 8.0110 0.0209 N.2 1 noname -0.2304 24 C18 2.9140 9.1683 0.8342 C.1 1 noname -0.0269 25 C19 0.2459 8.9605 -1.3437 C.3 1 noname 0.0467 26 N4 0.2914 5.4726 11.7781 N.3 1 noname -0.3049 27 C20 4.1540 9.5217 0.9064 C.2 1 noname -0.0258 28 C21 -0.5781 10.1791 -1.7644 C.3 1 noname -0.0597 29 C22 0.5583 6.0567 13.0916 C.3 1 noname -0.0133 30 C23 5.2105 8.5717 0.8712 C.2 1 noname 0.0129 31 C24 4.4982 10.9098 0.9548 C.2 1 noname -0.0243 32 N5 6.5061 9.0400 0.8284 N.2 1 noname -0.2633 33 C25 5.8452 11.3839 0.9108 C.2 1 noname -0.0315 34 C26 6.8400 10.3817 0.8361 C.2 1 noname 0.0173 35 N6 8.1300 10.7389 0.7716 N.3 1 noname -0.1209 36 H1 2.6996 8.4964 2.8565 H 1 noname 0.0645 37 H2 -1.0198 7.0010 4.6794 H 1 noname 0.0660 38 H3 3.5241 6.6749 9.9541 H 1 noname 0.0443 39 H4 2.2905 8.0739 10.2460 H 1 noname 0.0443 40 H5 0.3648 5.6612 8.2703 H 1 noname 0.0443 41 H6 2.0481 4.8250 8.4489 H 1 noname 0.0443 42 H7 -3.1091 7.1718 1.2256 H 1 noname 0.1061 43 H8 0.2746 7.5274 11.2473 H 1 noname 0.0437 44 H9 -0.7264 6.3670 10.1447 H 1 noname 0.0437 45 H10 1.4321 3.9966 10.7582 H 1 noname 0.0437 46 H11 2.3981 5.1957 11.8505 H 1 noname 0.0437 47 H12 1.2601 9.3035 -1.1392 H 1 noname 0.0329 48 H13 0.0740 8.1764 -2.0810 H 1 noname 0.0329 49 H14 -0.9320 10.7026 -0.8762 H 1 noname 0.0234 50 H15 0.0427 10.8499 -2.3583 H 1 noname 0.0234 51 H16 -1.4319 9.8529 -2.3583 H 1 noname 0.0234 52 H17 0.7064 5.2597 13.8203 H 1 noname 0.0394 53 H18 1.4560 6.6728 13.0396 H 1 noname 0.0394 54 H19 -0.2884 6.6728 13.3941 H 1 noname 0.0394 55 H20 5.0293 7.4969 0.8769 H 1 noname 0.0853 56 H21 3.6944 11.6423 1.0289 H 1 noname 0.0637 57 H22 6.0981 12.4439 0.9329 H 1 noname 0.0656 58 H23 8.8495 10.0305 0.7473 H 1 noname 0.1257 59 H24 8.3827 11.7164 0.7473 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 17 1 19 15 18 1 20 16 19 1 21 16 20 2 22 17 21 1 23 17 22 1 24 18 23 2 25 19 24 3 26 20 25 1 27 20 23 1 28 21 26 1 29 22 26 1 30 24 27 1 31 25 28 1 32 26 29 1 33 27 30 2 34 27 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 4 36 1 41 9 37 1 42 13 38 1 43 13 39 1 44 14 40 1 45 14 41 1 46 18 42 1 47 21 43 1 48 21 44 1 49 22 45 1 50 22 46 1 51 25 47 1 52 25 48 1 53 28 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 31 56 1 61 33 57 1 62 35 58 1 63 35 59 1 @SUBSTRUCTURE 1 noname 1