@MOLECULE 122450 48 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.8370 -2.6673 3.0672 Cl 1 noname -0.0357 2 C1 0.1796 -4.2055 2.8493 C.2 1 noname 0.0523 3 N1 -0.8764 -4.6037 3.6408 N.2 1 noname -0.2186 4 C2 0.7271 -5.0578 1.8558 C.2 1 noname 0.0450 5 C3 -1.4808 -5.8367 3.5360 C.2 1 noname 0.0060 6 N2 1.7540 -4.6930 1.0762 N.3 1 noname 0.0937 7 C4 0.1022 -6.3246 1.7535 C.2 1 noname -0.0009 8 C5 -1.0041 -6.7707 2.5595 C.2 1 noname 0.0023 9 S1 1.1671 -3.9533 -0.3134 S 1 noname -0.0973 10 C6 -1.5839 -8.0842 2.3832 C.2 1 noname -0.0691 11 O1 0.2292 -4.9691 -1.0987 O.2 1 noname -0.1952 12 O2 0.3312 -2.6613 0.0867 O.2 1 noname -0.1952 13 C7 2.4925 -3.4923 -1.3251 C.2 1 noname 0.0164 14 N3 -1.2718 -9.0574 1.4938 N.3 1 noname -0.1004 15 C8 -2.6331 -8.6592 3.1248 C.2 1 noname 0.0234 16 C9 3.3731 -2.5009 -0.9081 C.2 1 noname 0.0312 17 C10 2.6769 -4.1133 -2.5549 C.2 1 noname 0.0312 18 C11 -2.0610 -10.1519 1.6941 C.2 1 noname 0.0023 19 C12 -0.3386 -9.0645 0.4951 C.2 1 noname -0.0646 20 N4 -2.8972 -9.8971 2.6952 N.2 1 noname -0.2266 21 C13 4.4380 -2.1305 -1.7210 C.2 1 noname 0.0165 22 C14 3.7418 -3.7429 -3.3678 C.2 1 noname 0.0165 23 C15 -2.0274 -11.3636 0.9721 C.2 1 noname 0.0082 24 C16 -0.1814 -10.2169 -0.3427 C.2 1 noname -0.0222 25 C17 4.6224 -2.7515 -2.9508 C.2 1 noname 0.0511 26 C18 -1.0560 -11.3392 -0.0485 C.2 1 noname 0.0095 27 C19 0.7993 -10.2510 -1.4235 C.2 1 noname -0.0198 28 F1 5.6192 -2.4048 -3.7117 F 1 noname -0.1621 29 C20 0.9240 -11.4364 -2.2476 C.2 1 noname -0.0118 30 C21 1.6521 -9.1070 -1.6812 C.2 1 noname -0.0118 31 C22 1.8709 -11.4758 -3.2936 C.2 1 noname 0.0016 32 C23 2.5976 -9.1526 -2.7293 C.2 1 noname 0.0016 33 N5 2.6278 -10.3319 -3.4468 N.2 1 noname -0.2525 34 H1 -2.3104 -6.0661 4.2048 H 1 noname 0.0846 35 H2 2.6773 -4.9074 1.4250 H 1 noname 0.1507 36 H3 0.5011 -7.0046 1.0008 H 1 noname 0.0648 37 H4 -3.1824 -8.1954 3.9441 H 1 noname 0.0860 38 H5 3.2285 -2.0140 0.0563 H 1 noname 0.0640 39 H6 1.9864 -4.8907 -2.8819 H 1 noname 0.0640 40 H7 0.2687 -8.1682 0.3693 H 1 noname 0.0802 41 H8 5.1285 -1.3531 -1.3940 H 1 noname 0.0653 42 H9 3.8864 -4.2298 -4.3322 H 1 noname 0.0653 43 H10 -2.6743 -12.2163 1.1780 H 1 noname 0.0659 44 H11 -0.9759 -12.2459 -0.6482 H 1 noname 0.0630 45 H12 0.2963 -12.3113 -2.0781 H 1 noname 0.0645 46 H13 1.5815 -8.2010 -1.0792 H 1 noname 0.0645 47 H14 2.0094 -12.3389 -3.9447 H 1 noname 0.0839 48 H15 3.2653 -8.3255 -2.9705 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 10 15 2 16 13 16 2 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 16 21 1 22 17 22 2 23 18 23 1 24 18 20 2 25 19 24 2 26 21 25 2 27 22 25 1 28 23 26 2 29 24 27 1 30 24 26 1 31 25 28 1 32 27 29 2 33 27 30 1 34 29 31 1 35 30 32 2 36 31 33 2 37 32 33 1 38 5 34 1 39 6 35 1 40 7 36 1 41 15 37 1 42 16 38 1 43 17 39 1 44 19 40 1 45 21 41 1 46 22 42 1 47 23 43 1 48 26 44 1 49 29 45 1 50 30 46 1 51 31 47 1 52 32 48 1 @SUBSTRUCTURE 1 noname 1