@MOLECULE 116179 59 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.4682 8.3574 5.0688 Cl 1 noname -0.0699 2 C1 2.8396 7.9401 4.9289 C.2 1 noname 0.0426 3 C2 2.1160 7.4180 6.0384 C.2 1 noname 0.0570 4 C3 2.1490 8.0968 3.7081 C.2 1 noname 0.0130 5 C4 0.7149 7.0937 5.9708 C.2 1 noname 0.0426 6 C5 2.9156 7.1994 7.2747 C.2 1 noname 0.0345 7 C6 0.7491 7.7389 3.5846 C.2 1 noname 0.0026 8 Cl2 -0.1049 6.5354 7.3354 Cl 1 noname -0.0699 9 C7 0.0391 7.2520 4.7388 C.2 1 noname 0.0130 10 O1 4.1649 7.2130 7.3137 O.2 1 noname -0.2910 11 N1 2.0518 6.9643 8.4500 N.3 1 noname -0.0639 12 C8 0.0441 7.8614 2.3085 C.2 1 noname 0.0476 13 C9 2.5243 7.0923 9.8338 C.3 1 noname 0.0155 14 C10 1.3811 5.6599 8.6641 C.3 1 noname 0.0155 15 N2 -1.2783 7.4471 2.2789 N.2 1 noname -0.2221 16 C11 0.5713 8.3777 1.0604 C.2 1 noname 0.0407 17 C12 1.4264 6.0633 10.1259 C.3 1 noname 0.0222 18 C13 -2.0746 7.5120 1.1793 C.2 1 noname 0.0454 19 C14 1.7761 8.8085 0.8742 C.1 1 noname -0.0101 20 C15 -0.2649 8.4408 -0.0786 C.2 1 noname 0.0370 21 C16 0.1384 6.5512 10.7819 C.3 1 noname 0.0073 22 C17 1.5588 4.9913 11.1855 C.3 1 noname 0.0073 23 N3 -1.5507 8.0110 0.0208 N.2 1 noname -0.2308 24 C18 2.9140 9.1681 0.8341 C.1 1 noname -0.0269 25 C19 0.2459 8.9604 -1.3438 C.3 1 noname 0.0467 26 N4 0.2913 5.4727 11.7781 N.3 1 noname -0.3049 27 C20 4.1541 9.5215 0.9063 C.2 1 noname -0.0258 28 C21 -0.5780 10.1790 -1.7645 C.3 1 noname -0.0597 29 C22 0.5582 6.0567 13.0915 C.3 1 noname -0.0133 30 C23 5.2105 8.5714 0.8711 C.2 1 noname 0.0129 31 C24 4.4983 10.9095 0.9547 C.2 1 noname -0.0243 32 N5 6.5061 9.0397 0.8283 N.2 1 noname -0.2633 33 C25 5.8453 11.3836 0.9107 C.2 1 noname -0.0315 34 C26 6.8401 10.3814 0.8360 C.2 1 noname 0.0173 35 N6 8.1300 10.7385 0.7715 N.3 1 noname -0.1209 36 H1 2.6996 8.4963 2.8564 H 1 noname 0.0645 37 H2 -1.0199 7.0010 4.6793 H 1 noname 0.0645 38 H3 3.5240 6.6748 9.9541 H 1 noname 0.0443 39 H4 2.2904 8.0739 10.2459 H 1 noname 0.0443 40 H5 0.3647 5.6612 8.2702 H 1 noname 0.0443 41 H6 2.0479 4.8250 8.4488 H 1 noname 0.0443 42 H7 -3.1092 7.1718 1.2255 H 1 noname 0.1061 43 H8 0.2746 7.5274 11.2472 H 1 noname 0.0437 44 H9 -0.7265 6.3671 10.1446 H 1 noname 0.0437 45 H10 1.4319 3.9966 10.7581 H 1 noname 0.0437 46 H11 2.3980 5.1957 11.8505 H 1 noname 0.0437 47 H12 1.2601 9.3033 -1.1393 H 1 noname 0.0329 48 H13 0.0739 8.1763 -2.0811 H 1 noname 0.0329 49 H14 -0.9319 10.7025 -0.8763 H 1 noname 0.0234 50 H15 0.0428 10.8498 -2.3584 H 1 noname 0.0234 51 H16 -1.4318 9.8529 -2.3584 H 1 noname 0.0234 52 H17 0.7063 5.2597 13.8202 H 1 noname 0.0394 53 H18 1.4558 6.6729 13.0395 H 1 noname 0.0394 54 H19 -0.2885 6.6729 13.3940 H 1 noname 0.0394 55 H20 5.0293 7.4966 0.8768 H 1 noname 0.0853 56 H21 3.6945 11.6421 1.0288 H 1 noname 0.0637 57 H22 6.0982 12.4436 0.9328 H 1 noname 0.0656 58 H23 8.8495 10.0301 0.7472 H 1 noname 0.1257 59 H24 8.3828 11.7160 0.7472 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