@MOLECULE 91826858 49 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.9425 1.9542 3.4066 Cl 1 noname -0.0838 2 F1 4.5279 -2.6769 0.2894 F 1 noname -0.1583 3 O1 0.6535 -2.8417 -2.7537 O.2 1 noname -0.2695 4 O2 2.7145 -1.2837 1.6219 O.2 1 noname -0.2922 5 N1 1.7498 -3.5732 -0.2217 N.3 1 noname -0.2942 6 N2 0.1969 -0.7688 -1.7551 N.3 1 noname -0.1230 7 N3 0.5307 -6.9893 2.7805 N.1 1 noname -0.1961 8 C1 1.6640 -4.4097 0.9742 C.3 1 noname 0.0200 9 C2 0.4262 -3.0200 -0.5274 C.3 1 noname 0.0730 10 C3 0.6779 -5.5532 0.7272 C.3 1 noname 0.0504 11 C4 3.0447 -4.9868 1.2931 C.3 1 noname -0.0485 12 C5 0.4238 -2.1605 -1.7244 C.2 1 noname 0.1403 13 C6 2.2126 -4.3808 -1.3491 C.3 1 noname -0.0125 14 C7 0.1712 0.0599 -0.5829 C.2 1 noname 0.0225 15 C8 1.0623 -0.0628 0.5600 C.2 1 noname 0.0177 16 C9 -0.1169 -0.2046 -3.0707 C.3 1 noname -0.0006 17 C10 -0.8702 1.0210 -0.4622 C.2 1 noname -0.0123 18 C11 0.6315 0.4752 1.8183 C.2 1 noname 0.0211 19 C12 2.3586 -0.7253 0.5549 C.2 1 noname 0.0828 20 C13 0.5980 -6.3324 1.8414 C.1 1 noname 0.0618 21 C14 -1.2163 1.6187 0.7551 C.2 1 noname -0.0019 22 C15 -0.4965 1.2929 1.9123 C.2 1 noname -0.0005 23 C16 3.2533 -0.8317 -0.5709 C.2 1 noname 0.0318 24 C17 4.2606 -1.8350 -0.6738 C.2 1 noname 0.0579 25 C18 3.0479 -0.0343 -1.7233 C.2 1 noname -0.0062 26 C19 4.9416 -2.0739 -1.8847 C.2 1 noname 0.0029 27 C20 3.6903 -0.2948 -2.9366 C.2 1 noname -0.0521 28 C21 4.6378 -1.3171 -3.0211 C.2 1 noname -0.0296 29 H1 1.3189 -3.8076 1.8148 H 1 noname 0.0474 30 H2 -0.2854 -3.8344 -0.6634 H 1 noname 0.0527 31 H3 0.1590 -2.4346 0.3524 H 1 noname 0.0527 32 H4 -0.3057 -5.1420 0.5000 H 1 noname 0.0440 33 H5 1.0230 -6.1553 -0.1133 H 1 noname 0.0440 34 H6 2.9807 -5.6104 2.1847 H 1 noname 0.0246 35 H7 3.3897 -5.5889 0.4525 H 1 noname 0.0246 36 H8 3.7471 -4.1721 1.4691 H 1 noname 0.0246 37 H9 2.2765 -3.7571 -2.2408 H 1 noname 0.0394 38 H10 1.5101 -5.1954 -1.5251 H 1 noname 0.0394 39 H11 3.1962 -4.7919 -1.1220 H 1 noname 0.0394 40 H12 -1.0226 -0.6703 -3.4591 H 1 noname 0.0403 41 H13 -0.2722 0.8702 -2.9774 H 1 noname 0.0403 42 H14 0.7109 -0.3942 -3.7541 H 1 noname 0.0403 43 H15 -1.4363 1.3012 -1.2573 H 1 noname 0.0640 44 H16 1.1296 0.2796 2.6931 H 1 noname 0.0646 45 H17 -1.9886 2.2916 0.7676 H 1 noname 0.0638 46 H18 2.3727 0.7151 -1.7221 H 1 noname 0.0631 47 H19 5.6153 -2.8328 -1.9604 H 1 noname 0.0653 48 H20 3.4476 0.2455 -3.7667 H 1 noname 0.0622 49 H21 5.1273 -1.4909 -3.9014 H 1 noname 0.0623 @BOND 1 1 22 1 2 2 24 1 3 3 12 2 4 4 19 2 5 8 5 1 6 5 9 1 7 5 13 1 8 6 12 1 9 6 14 1 10 6 16 1 11 7 20 3 12 8 10 1 13 8 11 1 14 8 29 1 15 9 12 1 16 9 30 1 17 9 31 1 18 10 20 1 19 10 32 1 20 10 33 1 21 11 34 1 22 11 35 1 23 11 36 1 24 13 37 1 25 13 38 1 26 13 39 1 27 14 15 2 28 14 17 1 29 15 18 1 30 15 19 1 31 16 40 1 32 16 41 1 33 16 42 1 34 17 21 2 35 17 43 1 36 18 22 2 37 18 44 1 38 19 23 1 39 21 22 1 40 21 45 1 41 23 24 1 42 23 25 2 43 24 26 2 44 25 27 1 45 25 46 1 46 26 28 1 47 26 47 1 48 27 28 2 49 27 48 1 50 28 49 1 @SUBSTRUCTURE 1 noname 1