@MOLECULE 50401261 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5434 -4.6965 2.1810 Cl 1 noname -0.0427 2 C1 3.5581 -4.5209 0.4925 C.2 1 noname 0.0285 3 N1 4.5860 -3.7662 0.0076 N.2 1 noname -0.2247 4 C2 2.5686 -5.1200 -0.3403 C.2 1 noname 0.0389 5 C3 4.7163 -3.5457 -1.3273 C.2 1 noname -0.0075 6 N2 1.6353 -5.8314 0.3667 N.3 1 noname 0.0960 7 C4 2.7016 -4.8906 -1.7472 C.2 1 noname -0.0129 8 C5 3.7828 -4.0986 -2.2390 C.2 1 noname 0.0059 9 S1 0.2658 -6.7428 0.0523 S 1 noname -0.1235 10 N3 4.1105 -3.7487 -3.5077 N.3 1 noname 0.0158 11 O1 -0.3329 -7.2888 1.4203 O.2 1 noname -0.1906 12 O2 0.6486 -7.9685 -0.8854 O.2 1 noname -0.1906 13 N4 -0.9151 -5.7553 -0.7415 N.3 1 noname 0.0118 14 C6 3.7896 -3.8391 -4.8384 C.2 1 noname 0.0653 15 C7 -1.7321 -5.0723 0.2603 C.3 1 noname 0.0057 16 C8 -0.2394 -4.7643 -1.5774 C.3 1 noname 0.0057 17 N5 4.7974 -3.0895 -5.4122 N.2 1 noname -0.2375 18 C9 2.7589 -4.4670 -5.6663 C.2 1 noname 0.0214 19 C10 4.9405 -2.8602 -6.7468 C.2 1 noname 0.0413 20 C11 1.5593 -5.3170 -5.4151 C.2 1 noname 0.0828 21 C12 2.9539 -4.1960 -7.0626 C.2 1 noname 0.0270 22 C13 3.9916 -3.4286 -7.6081 C.2 1 noname 0.0041 23 N6 0.8038 -5.7305 -6.4990 N.2 1 noname -0.2166 24 N7 1.0476 -5.7858 -4.2236 N.2 1 noname -0.2380 25 Cl2 4.0482 -3.2255 -9.2839 Cl 1 noname -0.0786 26 C14 -0.3089 -6.4974 -6.4854 C.2 1 noname 0.0965 27 C15 -0.0889 -6.5718 -4.1828 C.2 1 noname 0.0687 28 N8 -0.7594 -6.9235 -5.3000 N.2 1 noname -0.2269 29 N9 -0.9288 -6.8116 -7.6316 N.3 1 noname -0.0771 30 C16 -0.7043 -7.1126 -2.9847 C.3 1 noname 0.0696 31 H1 5.5555 -2.9356 -1.6613 H 1 noname 0.0857 32 H2 2.0258 -5.6524 1.2808 H 1 noname 0.1517 33 H3 1.9803 -5.3186 -2.4433 H 1 noname 0.0658 34 H4 4.9437 -3.1833 -3.4282 H 1 noname 0.1358 35 H5 -1.3949 -5.3542 1.2578 H 1 noname 0.0409 36 H6 -1.6343 -3.9939 0.1350 H 1 noname 0.0409 37 H7 -2.7761 -5.3595 0.1350 H 1 noname 0.0409 38 H8 0.2596 -4.0326 -0.9420 H 1 noname 0.0409 39 H9 0.4983 -5.2622 -2.2066 H 1 noname 0.0409 40 H10 -0.9723 -4.2594 -2.2066 H 1 noname 0.0409 41 H11 5.7712 -2.2534 -7.1069 H 1 noname 0.0855 42 H12 2.2453 -4.6134 -7.7780 H 1 noname 0.0647 43 H13 -1.9318 -6.9299 -7.6473 H 1 noname 0.1273 44 H14 -0.3930 -6.9299 -8.4795 H 1 noname 0.1273 45 H15 -0.6834 -8.2016 -3.0254 H 1 noname 0.0312 46 H16 -0.1542 -6.7711 -2.1078 H 1 noname 0.0312 47 H17 -1.7375 -6.7711 -2.9211 H 1 noname 0.0312 @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 13 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 17 19 1 20 18 20 1 21 18 21 2 22 19 22 2 23 20 23 2 24 20 24 1 25 21 22 1 26 22 25 1 27 23 26 1 28 24 27 2 29 26 28 2 30 26 29 1 31 27 30 1 32 27 28 1 33 5 31 1 34 6 32 1 35 7 33 1 36 10 34 1 37 15 35 1 38 15 36 1 39 15 37 1 40 16 38 1 41 16 39 1 42 16 40 1 43 19 41 1 44 21 42 1 45 29 43 1 46 29 44 1 47 30 45 1 48 30 46 1 49 30 47 1 @SUBSTRUCTURE 1 noname 1