@MOLECULE 50261838 51 55 1 SMALL USER_CHARGES @ATOM 1 S1 1.8995 0.2181 0.1878 S.3 1 noname -0.1504 2 C1 2.3695 1.9090 0.3121 C.2 1 noname 0.1149 3 C2 0.6190 0.3358 1.3767 C.2 1 noname 0.0708 4 N1 1.5946 2.4533 1.2865 N.2 1 noname -0.2052 5 N2 3.1919 2.6194 -0.5258 N.3 1 noname 0.0426 6 C3 -0.3718 -0.6681 1.8189 C.2 1 noname 0.0417 7 C4 0.6522 1.6603 1.8524 C.2 1 noname 0.0725 8 C5 2.8163 3.8252 -1.1189 C.2 1 noname 0.0042 9 C6 4.4763 2.0381 -0.8139 C.3 1 noname 0.0345 10 O1 -0.2327 -1.9073 1.7326 O.2 1 noname -0.2873 11 N3 -1.5661 0.0297 2.3855 N.3 1 noname -0.0666 12 C7 -0.3217 2.2014 2.8370 C.3 1 noname 0.0096 13 C8 3.7393 4.5519 -1.9474 C.2 1 noname 0.0058 14 C9 1.5240 4.3847 -0.9673 C.2 1 noname -0.0282 15 C10 5.5131 3.0830 -1.3060 C.3 1 noname 0.0670 16 C11 -1.2595 1.0891 3.3945 C.3 1 noname 0.0257 17 O2 4.9466 4.0048 -2.2619 O.3 1 noname -0.2701 18 C12 3.4878 5.8050 -2.5616 C.2 1 noname -0.0261 19 C13 1.1989 5.6454 -1.5519 C.2 1 noname -0.0504 20 C14 -2.5644 1.7202 3.8840 C.3 1 noname -0.0463 21 C15 -0.4976 0.4036 4.5305 C.3 1 noname -0.0463 22 C16 2.2009 6.3370 -2.3255 C.2 1 noname -0.0536 23 C17 -0.1216 6.2003 -1.3707 C.2 1 noname -0.0189 24 C18 -0.8844 5.9643 -0.1719 C.2 1 noname 0.0045 25 C19 -0.7497 7.0178 -2.3758 C.2 1 noname -0.0338 26 N4 -2.1356 6.5083 -0.0644 N.2 1 noname -0.2602 27 C20 -2.0303 7.6029 -2.2606 C.2 1 noname -0.0314 28 C21 -2.6968 7.2939 -1.0402 C.2 1 noname -0.0042 29 C22 -4.0341 7.8358 -0.8178 C.3 1 noname 0.0308 30 H1 4.8269 1.6562 0.1450 H 1 noname 0.0463 31 H2 4.2884 1.3505 -1.6385 H 1 noname 0.0463 32 H3 -2.5101 -0.1976 2.1074 H 1 noname 0.1319 33 H4 0.2798 2.5620 3.6715 H 1 noname 0.0351 34 H5 -0.9463 2.8959 2.2752 H 1 noname 0.0351 35 H6 0.7727 3.8401 -0.3954 H 1 noname 0.0646 36 H7 5.7872 3.7008 -0.4509 H 1 noname 0.0585 37 H8 6.2833 2.5453 -1.8591 H 1 noname 0.0585 38 H9 4.2297 6.3215 -3.1707 H 1 noname 0.0650 39 H10 -2.5783 1.7269 4.9739 H 1 noname 0.0249 40 H11 -2.6348 2.7429 3.5134 H 1 noname 0.0249 41 H12 -3.4098 1.1405 3.5134 H 1 noname 0.0249 42 H13 -0.5731 -0.6780 4.4179 H 1 noname 0.0249 43 H14 0.5507 0.7002 4.4957 H 1 noname 0.0249 44 H15 -0.9276 0.7002 5.4872 H 1 noname 0.0249 45 H16 1.9737 7.3131 -2.7543 H 1 noname 0.0630 46 H17 -0.5116 5.3687 0.6614 H 1 noname 0.0845 47 H18 -0.2097 7.2100 -3.3029 H 1 noname 0.0630 48 H19 -2.4625 8.2324 -3.0385 H 1 noname 0.0641 49 H20 -4.2218 7.9118 0.2533 H 1 noname 0.0295 50 H21 -4.1052 8.8249 -1.2702 H 1 noname 0.0295 51 H22 -4.7737 7.1752 -1.2702 H 1 noname 0.0295 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 1 9 5 9 1 10 6 10 2 11 6 11 1 12 7 12 1 13 8 13 2 14 8 14 1 15 9 15 1 16 11 16 1 17 12 16 1 18 13 17 1 19 13 18 1 20 14 19 2 21 15 17 1 22 16 20 1 23 16 21 1 24 18 22 2 25 19 23 1 26 19 22 1 27 23 24 2 28 23 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 9 30 1 35 9 31 1 36 11 32 1 37 12 33 1 38 12 34 1 39 14 35 1 40 15 36 1 41 15 37 1 42 18 38 1 43 20 39 1 44 20 40 1 45 20 41 1 46 21 42 1 47 21 43 1 48 21 44 1 49 22 45 1 50 24 46 1 51 25 47 1 52 27 48 1 53 29 49 1 54 29 50 1 55 29 51 1 @SUBSTRUCTURE 1 noname 1