@MOLECULE 172204 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.9189 1.3464 -0.4168 Cl 1 noname -0.0718 2 C1 2.2511 1.3115 -0.1653 C.2 1 noname 0.0307 3 C2 1.5048 2.5126 0.0470 C.2 1 noname 0.0214 4 C3 1.5215 0.0733 -0.1555 C.2 1 noname 0.0005 5 C4 2.1881 3.7230 0.0420 C.2 1 noname 0.0196 6 C5 0.0993 2.5321 0.2630 C.2 1 noname -0.0055 7 C6 0.0850 0.0070 0.0582 C.2 1 noname -0.0157 8 O1 1.5668 4.7922 0.2245 O.2 1 noname -0.2947 9 N1 3.5129 3.7438 -0.1583 N.3 1 noname -0.0787 10 C7 -0.5732 1.2842 0.2633 C.2 1 noname -0.0295 11 C8 -0.6887 -1.2662 0.0718 C.2 1 noname -0.0053 12 C9 4.2060 4.9716 -0.1634 C.3 1 noname -0.0085 13 C10 -2.1360 -1.3680 0.2853 C.2 1 noname 0.0139 14 C11 0.0132 -2.5183 -0.1380 C.2 1 noname -0.0210 15 C12 -2.9344 -0.3620 0.4908 C.1 1 noname -0.0194 16 C13 -2.8231 -2.6121 0.2870 C.2 1 noname 0.0216 17 C14 -0.7072 -3.7363 -0.1279 C.2 1 noname -0.0093 18 C15 -3.5404 0.6547 0.6619 C.1 1 noname -0.0287 19 N2 -2.0641 -3.7294 0.0795 N.2 1 noname -0.2589 20 C16 -4.2653 -2.6924 0.4996 C.3 1 noname 0.0440 21 C17 -4.0758 1.8168 0.8255 C.2 1 noname -0.0258 22 C18 -4.9256 -3.3366 -0.7210 C.3 1 noname -0.0597 23 C19 -4.5799 2.5368 -0.2908 C.2 1 noname 0.0129 24 C20 -4.2283 2.3661 2.1382 C.2 1 noname -0.0244 25 N3 -5.2580 3.7070 -0.0386 N.2 1 noname -0.2633 26 C21 -4.9343 3.5823 2.3770 C.2 1 noname -0.0315 27 C22 -5.4562 4.2278 1.2269 C.2 1 noname 0.0172 28 N4 -6.1539 5.3629 1.3693 N.3 1 noname -0.1209 29 H1 2.0783 -0.8499 -0.3161 H 1 noname 0.0644 30 H2 -0.4405 3.4656 0.4219 H 1 noname 0.0631 31 H3 3.9764 2.8579 -0.3017 H 1 noname 0.1309 32 H4 -1.6502 1.3080 0.4295 H 1 noname 0.0629 33 H5 4.3864 5.2913 0.8630 H 1 noname 0.0396 34 H6 5.1587 4.8489 -0.6785 H 1 noname 0.0396 35 H7 3.6087 5.7239 -0.6785 H 1 noname 0.0396 36 H8 1.0901 -2.5442 -0.3045 H 1 noname 0.0645 37 H9 -0.2096 -4.6938 -0.2821 H 1 noname 0.0839 38 H10 -4.4067 -3.3664 1.3445 H 1 noname 0.0329 39 H11 -4.6173 -1.6625 0.5591 H 1 noname 0.0329 40 H12 -4.8765 -4.4217 -0.6303 H 1 noname 0.0234 41 H13 -5.9681 -3.0235 -0.7776 H 1 noname 0.0234 42 H14 -4.4026 -3.0235 -1.6246 H 1 noname 0.0234 43 H15 -4.4491 2.1986 -1.3187 H 1 noname 0.0853 44 H16 -3.7911 1.8394 2.9864 H 1 noname 0.0637 45 H17 -5.0669 3.9935 3.3777 H 1 noname 0.0656 46 H18 -5.6716 6.2488 1.4230 H 1 noname 0.1257 47 H19 -7.1620 5.3327 1.4230 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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 11 13 2 14 11 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 18 3 19 16 19 2 20 16 20 1 21 17 19 1 22 18 21 1 23 20 22 1 24 21 23 2 25 21 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 4 29 1 32 6 30 1 33 9 31 1 34 10 32 1 35 12 33 1 36 12 34 1 37 12 35 1 38 14 36 1 39 17 37 1 40 20 38 1 41 20 39 1 42 22 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 24 44 1 47 26 45 1 48 28 46 1 49 28 47 1 @SUBSTRUCTURE 1 noname 1