@MOLECULE 50315910 47 50 1 SMALL USER_CHARGES @ATOM 1 S1 1.7253 0.1720 0.1600 S.3 1 noname -0.1947 2 C1 -0.0258 0.1426 0.2369 C.2 1 noname 0.0032 3 C2 1.9711 1.9060 -0.0849 C.2 1 noname 0.0537 4 C3 -1.0072 -0.8505 0.3886 C.2 1 noname 0.0746 5 C4 -0.3777 1.4846 0.0502 C.2 1 noname 0.0865 6 C5 0.6638 2.4122 -0.1172 C.2 1 noname 0.0420 7 C6 3.2295 2.6338 -0.2206 C.3 1 noname 0.0448 8 N1 -2.2881 -0.4314 0.3933 N.2 1 noname -0.2281 9 N2 -0.8045 -2.1845 0.4140 N.3 1 noname -0.0828 10 N3 -1.6792 1.8140 0.0362 N.2 1 noname -0.2377 11 N4 4.0321 2.4488 0.9873 N.3 1 noname -0.3212 12 C7 3.9990 2.1007 -1.4308 C.3 1 noname -0.0423 13 C8 2.9388 4.1230 -0.4167 C.3 1 noname -0.0423 14 C9 -2.6497 0.8745 0.2175 C.2 1 noname 0.0812 15 C10 -0.4810 -2.8771 1.6414 C.3 1 noname 0.0282 16 C11 -1.0775 -2.8784 -0.8192 C.3 1 noname 0.0282 17 C12 -4.0175 1.2364 0.2101 C.2 1 noname 0.0076 18 C13 -1.2421 -4.2387 1.7584 C.3 1 noname 0.0599 19 C14 -2.2576 -3.8529 -0.5503 C.3 1 noname 0.0599 20 C15 -4.4305 2.5879 0.0179 C.2 1 noname 0.0471 21 C16 -5.0610 0.2819 0.3969 C.2 1 noname 0.0471 22 O1 -2.3017 -4.4630 0.7784 O.3 1 noname -0.3786 23 N5 -5.7482 2.9244 0.0185 N.2 1 noname -0.2252 24 N6 -6.3672 0.6631 0.3903 N.2 1 noname -0.2252 25 C17 -6.7278 1.9773 0.2030 C.2 1 noname 0.0970 26 N7 -8.0203 2.3309 0.2004 N.3 1 noname -0.0784 27 H1 0.4669 3.4740 -0.2650 H 1 noname 0.0657 28 H2 5.0379 2.3849 0.9205 H 1 noname 0.1192 29 H3 3.5808 2.3849 1.8886 H 1 noname 0.1192 30 H4 3.9896 1.0109 -1.4161 H 1 noname 0.0253 31 H5 3.5268 2.4558 -2.3468 H 1 noname 0.0253 32 H6 5.0288 2.4558 -1.3917 H 1 noname 0.0253 33 H7 2.8445 4.6060 0.5560 H 1 noname 0.0253 34 H8 3.7558 4.5826 -0.9728 H 1 noname 0.0253 35 H9 2.0088 4.2415 -0.9728 H 1 noname 0.0253 36 H10 0.5835 -3.0983 1.5644 H 1 noname 0.0459 37 H11 -0.8460 -2.2244 2.4344 H 1 noname 0.0459 38 H12 -1.4123 -2.1174 -1.5240 H 1 noname 0.0459 39 H13 -0.1863 -3.4674 -1.0357 H 1 noname 0.0459 40 H14 -0.5162 -5.0236 1.5461 H 1 noname 0.0580 41 H15 -1.7658 -4.2246 2.7143 H 1 noname 0.0580 42 H16 -3.1690 -3.2571 -0.5990 H 1 noname 0.0580 43 H17 -2.1221 -4.6977 -1.2257 H 1 noname 0.0580 44 H18 -3.7124 3.3935 -0.1352 H 1 noname 0.0848 45 H19 -4.8528 -0.7770 0.5503 H 1 noname 0.0848 46 H20 -8.2766 3.3078 0.1994 H 1 noname 0.1273 47 H21 -8.7381 1.6204 0.1994 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 7 11 1 12 7 12 1 13 7 13 1 14 8 14 2 15 9 15 1 16 9 16 1 17 10 14 1 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 22 1 25 20 23 1 26 21 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 6 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 13 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 26 46 1 50 26 47 1 @SUBSTRUCTURE 1 noname 1