@MOLECULE 50401253 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.3404 -1.1806 -2.5719 Cl 1 noname -0.0431 2 C1 5.7640 -1.2778 -1.9789 C.2 1 noname 0.0266 3 N1 5.3460 -2.4266 -1.3441 N.2 1 noname -0.2252 4 C2 4.8798 -0.1677 -2.1417 C.2 1 noname 0.0380 5 C3 4.0899 -2.6029 -0.8111 C.2 1 noname -0.0089 6 N2 5.2531 0.9592 -2.7632 N.3 1 noname 0.0969 7 C4 3.5895 -0.3382 -1.6048 C.2 1 noname -0.0146 8 C5 3.1593 -1.5267 -0.9108 C.2 1 noname 0.0054 9 S1 5.9047 2.0274 -1.6421 S 1 noname -0.0402 10 N3 1.9274 -1.6479 -0.3535 N.3 1 noname 0.0146 11 O1 6.5640 3.2579 -2.4034 O.2 1 noname -0.1907 12 O2 4.7532 2.5544 -0.6807 O.2 1 noname -0.1907 13 C6 7.1602 1.1824 -0.6675 C.3 1 noname 0.0605 14 C7 1.0339 -0.6273 -0.4122 C.2 1 noname 0.0550 15 N4 1.4486 0.5513 0.1642 N.2 1 noname -0.2489 16 C8 -0.1279 -0.7110 -1.2310 C.2 1 noname 0.0095 17 C9 0.7890 1.7230 -0.0265 C.2 1 noname 0.0071 18 C10 -0.6344 -1.8963 -1.8493 C.2 1 noname 0.0827 19 C11 -0.7798 0.5215 -1.4440 C.2 1 noname -0.0065 20 C12 -0.3664 1.7392 -0.8426 C.2 1 noname -0.0363 21 N5 -1.8286 -1.8755 -2.5382 N.2 1 noname -0.2173 22 N6 0.0484 -3.0808 -1.7493 N.2 1 noname -0.2387 23 C13 -1.1832 2.9787 -0.9270 C.3 1 noname 0.0209 24 C14 -2.3416 -3.0051 -3.0903 C.2 1 noname 0.0964 25 C15 -0.4456 -4.2254 -2.2964 C.2 1 noname 0.0686 26 C16 -0.6292 3.9478 -2.0294 C.3 1 noname -0.0225 27 C17 -2.7467 2.7433 -0.8830 C.3 1 noname -0.0225 28 N7 -1.6412 -4.1676 -2.9543 N.2 1 noname -0.2275 29 N8 -3.5066 -2.9784 -3.7519 N.3 1 noname -0.0771 30 C18 0.2851 -5.4844 -2.1827 C.3 1 noname 0.0696 31 C19 -1.7491 4.6583 -2.8366 C.3 1 noname 0.0473 32 C20 -3.3153 2.7121 -2.3317 C.3 1 noname 0.0473 33 O3 -2.8788 3.8045 -3.2034 O.3 1 noname -0.3812 34 H1 3.8436 -3.5506 -0.3323 H 1 noname 0.0857 35 H2 5.0939 0.9929 -3.7600 H 1 noname 0.1503 36 H3 2.8908 0.4886 -1.7325 H 1 noname 0.0658 37 H4 1.6725 -2.5081 0.1105 H 1 noname 0.1358 38 H5 6.9520 1.3226 0.3932 H 1 noname 0.0440 39 H6 7.1475 0.1182 -0.9028 H 1 noname 0.0440 40 H7 8.1413 1.5949 -0.9028 H 1 noname 0.0440 41 H8 1.1736 2.6200 0.4589 H 1 noname 0.0842 42 H9 -1.6457 0.5336 -2.1060 H 1 noname 0.0634 43 H10 -0.9949 3.4738 0.0256 H 1 noname 0.0354 44 H11 -0.0981 4.7386 -1.4997 H 1 noname 0.0296 45 H12 -0.0990 3.3208 -2.7464 H 1 noname 0.0296 46 H13 -2.9075 1.7487 -0.4670 H 1 noname 0.0296 47 H14 -3.1865 3.6146 -0.3977 H 1 noname 0.0296 48 H15 -3.9256 -2.0939 -4.0012 H 1 noname 0.1273 49 H16 -3.9657 -3.8428 -4.0012 H 1 noname 0.1273 50 H17 0.4267 -5.7284 -1.1298 H 1 noname 0.0312 51 H18 -0.2828 -6.2790 -2.6666 H 1 noname 0.0312 52 H19 1.2567 -5.3855 -2.6666 H 1 noname 0.0312 53 H20 -2.1809 5.4124 -2.1786 H 1 noname 0.0566 54 H21 -1.3107 4.9534 -3.7899 H 1 noname 0.0566 55 H22 -2.9160 1.8152 -2.8053 H 1 noname 0.0566 56 H23 -4.3932 2.8502 -2.2478 H 1 noname 0.0566 @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 14 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 2 21 18 21 2 22 18 22 1 23 19 20 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 1 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 1 35 31 33 1 36 32 33 1 37 5 34 1 38 6 35 1 39 7 36 1 40 10 37 1 41 13 38 1 42 13 39 1 43 13 40 1 44 17 41 1 45 19 42 1 46 23 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 29 48 1 52 29 49 1 53 30 50 1 54 30 51 1 55 30 52 1 56 31 53 1 57 31 54 1 58 32 55 1 59 32 56 1 @SUBSTRUCTURE 1 noname 1