@MOLECULE 125365 61 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.2999 5.9417 -1.2065 Cl 1 noname -0.0786 2 C1 0.8557 5.0794 -1.0779 C.2 1 noname 0.0040 3 C2 0.0502 5.1647 0.0720 C.2 1 noname 0.0413 4 C3 0.4051 4.2441 -2.1158 C.2 1 noname 0.0269 5 N1 -1.1089 4.4519 0.1358 N.2 1 noname -0.2376 6 C4 -0.8180 3.4860 -2.0597 C.2 1 noname 0.0213 7 C5 -1.6059 3.6195 -0.8396 C.2 1 noname 0.0653 8 C6 -1.0402 2.7170 -3.2515 C.2 1 noname 0.0828 9 N2 -2.7933 3.1520 -0.2740 N.3 1 noname 0.0147 10 N3 -2.1404 1.9295 -3.4021 N.2 1 noname -0.2166 11 N4 -0.1345 2.7478 -4.3032 N.2 1 noname -0.2380 12 C7 -3.9048 2.3707 -0.3991 C.2 1 noname 0.0022 13 C8 -2.3509 1.1997 -4.5334 C.2 1 noname 0.0965 14 C9 -0.3168 2.0318 -5.4429 C.2 1 noname 0.0687 15 C10 -4.8309 2.3511 0.6990 C.2 1 noname 0.0058 16 C11 -4.2371 1.5675 -1.5208 C.2 1 noname -0.0292 17 N5 -1.4347 1.2660 -5.5305 N.2 1 noname -0.2269 18 N6 -3.4419 0.4318 -4.6580 N.3 1 noname -0.0771 19 C12 0.6530 2.0836 -6.5331 C.3 1 noname 0.0696 20 N7 -5.9734 1.5654 0.6037 N.2 1 noname -0.2308 21 C13 -5.4042 0.7628 -1.6221 C.2 1 noname -0.0020 22 C14 -6.2744 0.7914 -0.5009 C.2 1 noname 0.0120 23 N8 -7.3979 0.0613 -0.5138 N.3 1 noname -0.1043 24 C15 -7.9009 -0.4144 0.6335 C.2 1 noname 0.1251 25 O1 -7.3221 -0.1771 1.7157 O.2 1 noname -0.2532 26 N9 -9.0244 -1.1446 0.6207 N.3 1 noname -0.1286 27 C16 -9.5275 -1.6203 1.7680 C.2 1 noname -0.0325 28 C17 -10.6929 -2.3777 1.7547 C.2 1 noname -0.0237 29 C18 -8.8838 -1.3564 2.9714 C.2 1 noname -0.0237 30 C19 -11.2147 -2.8712 2.9448 C.2 1 noname -0.0220 31 C20 -9.4056 -1.8498 4.1615 C.2 1 noname -0.0220 32 C21 -10.5710 -2.6072 4.1482 C.2 1 noname 0.0017 33 O2 -11.0778 -3.0865 5.3040 O.3 1 noname -0.2738 34 C22 -11.9820 -2.1392 5.8532 C.3 1 noname 0.0768 35 C23 -12.5563 -2.6824 7.1632 C.3 1 noname 0.0703 36 O3 -13.4604 -1.7351 7.7124 O.3 1 noname -0.3821 37 C24 -13.9935 -2.2392 8.9282 C.3 1 noname 0.0357 38 H1 0.3269 5.7890 0.9215 H 1 noname 0.0855 39 H2 1.0327 4.1813 -3.0048 H 1 noname 0.0647 40 H3 -2.8938 3.5678 0.6409 H 1 noname 0.1358 41 H4 -4.6665 2.9333 1.6058 H 1 noname 0.0857 42 H5 -3.5470 1.5687 -2.3646 H 1 noname 0.0641 43 H6 -4.3566 0.8576 -4.7050 H 1 noname 0.1273 44 H7 -3.3497 -0.5729 -4.7050 H 1 noname 0.1273 45 H8 0.9185 1.0695 -6.8317 H 1 noname 0.0312 46 H9 0.2172 2.6100 -7.3823 H 1 noname 0.0312 47 H10 1.5472 2.6100 -6.1993 H 1 noname 0.0312 48 H11 -5.6188 0.1609 -2.5051 H 1 noname 0.0656 49 H12 -7.8656 -0.1305 -1.3882 H 1 noname 0.1400 50 H13 -9.4921 -1.3364 -0.2537 H 1 noname 0.1385 51 H14 -11.1976 -2.5847 0.8111 H 1 noname 0.0640 52 H15 -7.9699 -0.7624 2.9818 H 1 noname 0.0640 53 H16 -12.1286 -3.4651 2.9344 H 1 noname 0.0650 54 H17 -8.9009 -1.6429 5.1052 H 1 noname 0.0650 55 H18 -11.3780 -1.2625 6.0872 H 1 noname 0.0596 56 H19 -12.7967 -2.0634 5.1331 H 1 noname 0.0596 57 H20 -13.1602 -3.5591 6.9293 H 1 noname 0.0590 58 H21 -11.7416 -2.7582 7.8834 H 1 noname 0.0590 59 H22 -13.9834 -3.3290 8.9051 H 1 noname 0.0529 60 H23 -13.3881 -1.8879 9.7637 H 1 noname 0.0529 61 H24 -15.0182 -1.8879 9.0490 H 1 noname 0.0529 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 10 13 1 14 11 14 2 15 12 15 2 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 14 17 1 21 15 20 1 22 16 21 2 23 20 22 2 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 26 27 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 34 35 1 39 35 36 1 40 36 37 1 41 3 38 1 42 4 39 1 43 9 40 1 44 15 41 1 45 16 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 19 47 1 51 21 48 1 52 23 49 1 53 26 50 1 54 28 51 1 55 29 52 1 56 30 53 1 57 31 54 1 58 34 55 1 59 34 56 1 60 35 57 1 61 35 58 1 62 37 59 1 63 37 60 1 64 37 61 1 @SUBSTRUCTURE 1 noname 1