@MOLECULE 116150 67 71 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.8667 0.9273 -2.0220 Cl 1 noname -0.0687 2 C1 1.2164 1.2414 -2.1757 C.2 1 noname 0.0472 3 C2 0.5473 2.1580 -1.3054 C.2 1 noname 0.0742 4 C3 0.4288 0.6047 -3.1784 C.2 1 noname 0.0075 5 C4 -0.8499 2.4397 -1.3480 C.2 1 noname 0.0750 6 C5 1.3036 2.9370 -0.3257 C.2 1 noname 0.0414 7 C6 -0.9783 0.8828 -3.2829 C.2 1 noname 0.0074 8 F1 -1.4018 3.2565 -0.4990 F 1 noname -0.1557 9 C7 -1.6123 1.7943 -2.3518 C.2 1 noname 0.0318 10 O1 1.3446 2.6117 0.8805 O.2 1 noname -0.2894 11 N1 2.0219 4.1363 -0.8361 N.3 1 noname -0.0618 12 C8 -1.7995 0.2785 -4.3090 C.2 1 noname 0.0477 13 C9 2.5298 4.8837 0.3610 C.3 1 noname 0.0190 14 C10 1.4317 4.9391 -1.9801 C.3 1 noname 0.0190 15 N2 -2.8931 1.0153 -4.7112 N.2 1 noname -0.2217 16 C11 -1.5854 -1.0177 -4.9227 C.2 1 noname 0.0411 17 C12 1.5368 6.0053 0.8217 C.3 1 noname 0.0120 18 C13 0.7745 6.2846 -1.5872 C.3 1 noname 0.0120 19 C14 -3.8059 0.5836 -5.6237 C.2 1 noname 0.0455 20 C15 -0.6132 -1.8656 -4.7079 C.1 1 noname -0.0100 21 C16 -2.5540 -1.4411 -5.8639 C.2 1 noname 0.0371 22 N3 0.3965 6.2701 -0.1447 N.3 1 noname -0.2943 23 N4 -3.6159 -0.6446 -6.1754 N.2 1 noname -0.2304 24 C17 0.2720 -2.6720 -4.5404 C.1 1 noname -0.0269 25 C18 -2.4147 -2.7440 -6.5077 C.3 1 noname 0.0467 26 C19 -0.0703 7.6639 0.0374 C.3 1 noname 0.0479 27 C20 1.2308 -3.5482 -4.3612 C.2 1 noname -0.0258 28 C21 -3.6368 -3.6059 -6.1843 C.3 1 noname -0.0597 29 C22 -0.6289 8.1276 1.3558 C.2 1 noname 0.0971 30 C23 2.3954 -3.1814 -3.6213 C.2 1 noname 0.0129 31 C24 1.1366 -4.8772 -4.8913 C.2 1 noname -0.0243 32 O2 -1.9510 8.3575 1.5688 O.3 1 noname -0.3213 33 C25 0.1193 8.5071 2.4764 C.2 1 noname 0.0593 34 N5 3.3758 -4.1371 -3.4521 N.2 1 noname -0.2633 35 C26 2.1659 -5.8465 -4.7015 C.2 1 noname -0.0315 36 N6 -2.0601 8.8628 2.7656 N.2 1 noname -0.1607 37 C27 -0.8532 8.9934 3.3548 C.2 1 noname 0.0680 38 C28 3.3000 -5.4204 -3.9531 C.2 1 noname 0.0173 39 C29 -0.6054 9.5478 4.6825 C.3 1 noname 0.0474 40 N7 4.3066 -6.2769 -3.7325 N.3 1 noname -0.1209 41 H1 0.9031 -0.0956 -3.8660 H 1 noname 0.0645 42 H2 -2.6816 1.9982 -2.4076 H 1 noname 0.0660 43 H3 2.5744 4.1478 1.1639 H 1 noname 0.0449 44 H4 3.4400 5.3813 0.0266 H 1 noname 0.0449 45 H5 2.2813 5.1965 -2.6125 H 1 noname 0.0449 46 H6 0.6267 4.3189 -2.3746 H 1 noname 0.0449 47 H7 1.0593 5.6377 1.7300 H 1 noname 0.0444 48 H8 2.1104 6.9319 0.8444 H 1 noname 0.0444 49 H9 1.5349 7.0587 -1.6901 H 1 noname 0.0444 50 H10 -0.1608 6.3622 -2.1416 H 1 noname 0.0444 51 H11 -4.6600 1.2005 -5.9031 H 1 noname 0.1061 52 H12 -2.4227 -2.5507 -7.5804 H 1 noname 0.0329 53 H13 -1.5476 -3.2156 -6.0453 H 1 noname 0.0329 54 H14 0.8296 8.2621 -0.1059 H 1 noname 0.0503 55 H15 -0.9021 7.7548 -0.6611 H 1 noname 0.0503 56 H16 -3.7495 -3.6854 -5.1031 H 1 noname 0.0234 57 H17 -4.5287 -3.1459 -6.6098 H 1 noname 0.0234 58 H18 -3.5027 -4.6005 -6.6098 H 1 noname 0.0234 59 H19 2.5336 -2.1887 -3.1928 H 1 noname 0.0853 60 H20 0.2504 -5.1609 -5.4591 H 1 noname 0.0637 61 H21 1.1967 8.4402 2.6281 H 1 noname 0.0668 62 H22 2.0902 -6.8560 -5.1056 H 1 noname 0.0656 63 H23 -0.4722 8.7351 5.3965 H 1 noname 0.0296 64 H24 0.2953 10.1611 4.6579 H 1 noname 0.0296 65 H25 -1.4545 10.1611 4.9843 H 1 noname 0.0296 66 H26 4.1191 -7.2659 -3.6494 H 1 noname 0.1257 67 H27 5.2528 -5.9335 -3.6494 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 2 36 30 34 1 37 31 35 2 38 32 36 1 39 33 37 1 40 34 38 2 41 35 38 1 42 36 37 2 43 37 39 1 44 38 40 1 45 4 41 1 46 9 42 1 47 13 43 1 48 13 44 1 49 14 45 1 50 14 46 1 51 17 47 1 52 17 48 1 53 18 49 1 54 18 50 1 55 19 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 28 56 1 61 28 57 1 62 28 58 1 63 30 59 1 64 31 60 1 65 33 61 1 66 35 62 1 67 39 63 1 68 39 64 1 69 39 65 1 70 40 66 1 71 40 67 1 @SUBSTRUCTURE 1 noname 1