@MOLECULE DB01215 32 35 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.1470 1.1545 -0.3213 Cl 1 noname -0.0895 2 C1 2.4655 1.2529 -0.2267 C.2 1 noname -0.0276 3 C2 1.6919 0.0618 -0.3178 C.2 1 noname -0.0015 4 C3 1.8537 2.5187 -0.0583 C.2 1 noname -0.0186 5 C4 0.2693 0.1594 -0.1831 C.2 1 noname -0.0116 6 C5 0.4446 2.6399 0.0369 C.2 1 noname -0.0326 7 C6 -0.4283 -1.0424 -0.1379 C.2 1 noname 0.0023 8 C7 -0.3791 1.4543 -0.0215 C.2 1 noname 0.0068 9 N1 -1.4622 -1.3263 0.5719 N.2 1 noname -0.2540 10 C8 0.0387 -2.0363 -0.9401 C.2 1 noname -0.0300 11 N2 -1.7590 1.5971 0.1696 N.3 1 noname 0.0206 12 C9 -2.0979 -0.5017 1.5117 C.3 1 noname 0.0981 13 C10 -0.5980 -3.2718 -0.9582 C.2 1 noname -0.0353 14 C11 1.1527 -1.8168 -1.7419 C.2 1 noname -0.0353 15 C12 -2.5403 0.7574 0.8816 C.2 1 noname 0.0272 16 C13 -2.5920 2.5898 -0.2355 C.2 1 noname 0.0124 17 C14 -0.1208 -4.2877 -1.7781 C.2 1 noname -0.0534 18 C15 1.6300 -2.8327 -2.5618 C.2 1 noname -0.0534 19 N3 -3.7979 1.2266 0.9394 N.2 1 noname -0.1526 20 N4 -3.8192 2.3320 0.2620 N.2 1 noname -0.1609 21 C16 0.9933 -4.0681 -2.5799 C.2 1 noname -0.0530 22 H1 2.1763 -0.9000 -0.4863 H 1 noname 0.0645 23 H2 2.4758 3.4119 -0.0013 H 1 noname 0.0638 24 H3 0.0015 3.6290 0.1533 H 1 noname 0.0643 25 H4 -2.9916 -1.0437 1.8211 H 1 noname 0.0597 26 H5 -1.3327 -0.2485 2.2454 H 1 noname 0.0597 27 H6 -1.4716 -3.4439 -0.3295 H 1 noname 0.0629 28 H7 1.6520 -0.8480 -1.7277 H 1 noname 0.0629 29 H8 -2.3220 3.4461 -0.8536 H 1 noname 0.1039 30 H9 -0.6201 -5.2565 -1.7923 H 1 noname 0.0622 31 H10 2.5036 -2.6605 -3.1905 H 1 noname 0.0622 32 H11 1.3675 -4.8648 -3.2229 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 16 1 17 12 15 1 18 13 17 1 19 14 18 2 20 15 19 2 21 16 20 2 22 17 21 2 23 18 21 1 24 19 20 1 25 3 22 1 26 4 23 1 27 6 24 1 28 12 25 1 29 12 26 1 30 13 27 1 31 14 28 1 32 16 29 1 33 17 30 1 34 18 31 1 35 21 32 1 @SUBSTRUCTURE 1 noname 1