@MOLECULE 50184772 63 66 1 SMALL USER_CHARGES @ATOM 1 N1 -3.9030 9.4120 -1.7269 N.2 1 noname -0.2590 2 C1 -3.4070 10.6810 -1.6071 C.2 1 noname 0.0614 3 C2 -3.2290 8.2865 -1.3418 C.2 1 noname 0.0604 4 N2 -4.1207 11.7415 -2.0093 N.3 1 noname -0.1091 5 C3 -2.1129 10.8414 -1.0436 C.2 1 noname 0.0008 6 N3 -1.9800 8.4232 -0.7913 N.2 1 noname -0.2417 7 C4 -1.4452 9.6809 -0.6425 C.2 1 noname 0.1189 8 C5 -1.3030 11.9428 -0.7586 C.2 1 noname 0.0501 9 N4 -0.2857 10.1327 -0.1138 N.3 1 noname 0.0289 10 N5 -0.2022 11.4221 -0.1881 N.2 1 noname -0.3042 11 C6 -1.4705 13.3315 -0.9467 C.2 1 noname -0.0369 12 C7 0.7341 9.4183 0.5242 C.3 1 noname -0.0080 13 C8 -0.4356 14.2707 -0.5642 C.2 1 noname -0.0302 14 C9 -2.7008 13.8098 -1.5302 C.2 1 noname -0.0302 15 C10 2.0108 9.4016 -0.3238 C.3 1 noname 0.0161 16 C11 -0.6363 15.6762 -0.7673 C.2 1 noname -0.0568 17 C12 -2.9015 15.2022 -1.7321 C.2 1 noname -0.0568 18 N6 2.9419 8.3272 0.1420 N.3 1 noname -0.3016 19 C13 -1.8669 16.1079 -1.3475 C.2 1 noname -0.0438 20 C14 4.3230 8.6437 -0.3688 C.3 1 noname -0.0015 21 C15 2.3890 6.9335 -0.0803 C.3 1 noname -0.0015 22 C16 -2.0768 17.5375 -1.5567 C.3 1 noname -0.0004 23 C17 5.2035 7.4298 -0.7820 C.3 1 noname -0.0374 24 C18 2.8972 6.2220 -1.3582 C.3 1 noname -0.0374 25 C19 4.4403 6.2723 -1.4679 C.3 1 noname -0.0378 26 C20 4.8498 6.1931 -2.9400 C.3 1 noname -0.0375 27 C21 6.3555 5.9397 -3.0375 C.3 1 noname -0.0021 28 N7 6.7468 5.8640 -4.4442 N.3 1 noname -0.3093 29 C22 8.1856 5.6218 -4.5374 C.3 1 noname -0.0136 30 C23 6.4207 7.1244 -5.1093 C.3 1 noname -0.0136 31 H1 -3.6778 7.3016 -1.4709 H 1 noname 0.1062 32 H2 -3.6639 12.6295 -2.1608 H 1 noname 0.1258 33 H3 -5.1153 11.6528 -2.1608 H 1 noname 0.1258 34 H4 0.9407 9.9821 1.4339 H 1 noname 0.0504 35 H5 0.3589 8.3970 0.5893 H 1 noname 0.0504 36 H6 0.4967 13.9188 -0.1223 H 1 noname 0.0629 37 H7 -3.4864 13.1125 -1.8213 H 1 noname 0.0629 38 H8 1.7158 9.1271 -1.3366 H 1 noname 0.0447 39 H9 2.5247 10.3456 -0.1429 H 1 noname 0.0447 40 H10 0.1291 16.3999 -0.4872 H 1 noname 0.0625 41 H11 -3.8291 15.5678 -2.1725 H 1 noname 0.0625 42 H12 4.1543 9.2151 -1.2816 H 1 noname 0.0430 43 H13 4.8300 9.1063 0.4780 H 1 noname 0.0430 44 H14 2.7582 6.3435 0.7587 H 1 noname 0.0430 45 H15 1.3168 7.0713 -0.2196 H 1 noname 0.0430 46 H16 -2.1504 18.0390 -0.5917 H 1 noname 0.0279 47 H17 -1.2378 17.9497 -2.1173 H 1 noname 0.0279 48 H18 -2.9988 17.6912 -2.1173 H 1 noname 0.0279 49 H19 5.8942 7.8092 -1.5350 H 1 noname 0.0282 50 H20 5.5875 7.0134 0.1493 H 1 noname 0.0282 51 H21 2.6328 5.1703 -1.2484 H 1 noname 0.0282 52 H22 2.5121 6.7957 -2.2013 H 1 noname 0.0282 53 H23 4.7545 5.4005 -0.8941 H 1 noname 0.0304 54 H24 4.3554 5.3159 -3.3573 H 1 noname 0.0282 55 H25 4.6679 7.1778 -3.3706 H 1 noname 0.0282 56 H26 6.8632 6.8145 -2.6314 H 1 noname 0.0430 57 H27 6.5506 4.9527 -2.6181 H 1 noname 0.0430 58 H28 8.6078 5.5507 -3.5350 H 1 noname 0.0394 59 H29 8.3631 4.6894 -5.0734 H 1 noname 0.0394 60 H30 8.6586 6.4447 -5.0734 H 1 noname 0.0394 61 H31 6.2225 7.8902 -4.3594 H 1 noname 0.0394 62 H32 7.2598 7.4343 -5.7321 H 1 noname 0.0394 63 H33 5.5366 6.9884 -5.7321 H 1 noname 0.0394 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 9 10 1 14 11 13 2 15 11 14 1 16 12 15 1 17 13 16 1 18 14 17 2 19 15 18 1 20 16 19 2 21 17 19 1 22 18 20 1 23 18 21 1 24 19 22 1 25 20 23 1 26 21 24 1 27 23 25 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 28 30 1 34 3 31 1 35 4 32 1 36 4 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 20 42 1 46 20 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 24 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 27 56 1 60 27 57 1 61 29 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 30 62 1 66 30 63 1 @SUBSTRUCTURE 1 noname 1