@MOLECULE 78357761 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0932 2.1149 0.3929 O.2 1 noname -0.2948 2 N1 9.4077 1.4395 0.5460 N.3 1 noname -0.3160 3 N2 1.9108 -0.1929 0.0501 N.3 1 noname 0.0144 4 N3 0.8993 0.6252 -0.0341 N.2 1 noname -0.2650 5 N4 -1.0137 2.6004 -0.2951 N.3 1 noname -0.0860 6 C1 7.2367 1.3514 -0.5715 C.3 1 noname 0.0168 7 C2 7.8554 0.5883 -1.7444 C.3 1 noname -0.0439 8 C3 8.0123 1.0349 0.7088 C.3 1 noname 0.0021 9 C4 9.3157 1.0118 -1.9149 C.3 1 noname -0.0400 10 C5 10.1169 1.1939 -0.6826 C.3 1 noname -0.0048 11 C6 5.8432 0.9473 -0.4089 C.2 1 noname -0.0736 12 C7 5.4461 -0.3369 -0.7627 C.2 1 noname -0.0576 13 C8 4.9136 1.8469 0.0998 C.2 1 noname -0.0576 14 C9 3.1898 0.1779 -0.0992 C.2 1 noname -0.0194 15 C10 4.1194 -0.7216 -0.6078 C.2 1 noname -0.0455 16 C11 3.5869 1.4622 0.2547 C.2 1 noname -0.0455 17 C12 1.5160 -1.4582 0.3057 C.2 1 noname -0.0411 18 C13 0.1323 -1.3963 0.4207 C.2 1 noname 0.0097 19 C14 -0.2304 -0.0591 0.2074 C.2 1 noname 0.0418 20 C15 -1.5589 0.4189 0.4357 C.2 1 noname 0.0353 21 C16 -0.8008 -2.3795 0.8682 C.2 1 noname -0.0224 22 C17 -2.4933 -0.5386 0.9430 C.2 1 noname -0.0102 23 C18 -2.1226 -1.9110 1.1507 C.2 1 noname -0.0400 24 C19 -1.9211 1.7363 0.1799 C.2 1 noname 0.0217 25 H1 7.2837 2.4223 -0.7694 H 1 noname 0.0365 26 H2 7.3029 0.8138 -2.6565 H 1 noname 0.0274 27 H3 7.8084 -0.4825 -1.5465 H 1 noname 0.0274 28 H4 7.5715 1.5786 1.5444 H 1 noname 0.0434 29 H5 7.9652 -0.0359 0.9068 H 1 noname 0.0434 30 H6 9.3630 1.9195 -2.5165 H 1 noname 0.0280 31 H7 9.8155 0.2742 -2.5428 H 1 noname 0.0280 32 H8 10.7834 0.3412 -0.5531 H 1 noname 0.0427 33 H9 10.8086 2.0203 -0.8464 H 1 noname 0.0427 34 H10 9.9579 1.0895 1.3328 H 1 noname 0.1222 35 H11 6.1283 -0.9970 -1.1359 H 1 noname 0.0626 36 H12 5.2049 2.7893 0.3594 H 1 noname 0.0626 37 H13 3.8281 -1.6640 -0.8675 H 1 noname 0.0643 38 H14 2.9047 2.1222 0.6279 H 1 noname 0.0643 39 H15 2.1076 -2.2843 0.3954 H 1 noname 0.0820 40 H16 -0.5402 -3.3593 0.9800 H 1 noname 0.0630 41 H17 -3.4438 -0.2402 1.1620 H 1 noname 0.0631 42 H18 -2.8179 -2.5664 1.5078 H 1 noname 0.0623 43 H19 -0.1042 2.3066 -0.4604 H 1 noname 0.1274 44 H20 -1.2665 3.5198 -0.4736 H 1 noname 0.1274 @BOND 1 1 24 2 2 2 8 1 3 2 10 1 4 2 34 1 5 3 4 1 6 3 14 1 7 3 17 1 8 4 19 2 9 5 24 1 10 5 43 1 11 5 44 1 12 6 7 1 13 6 8 1 14 6 11 1 15 6 25 1 16 7 9 1 17 7 26 1 18 7 27 1 19 8 28 1 20 8 29 1 21 9 10 1 22 9 30 1 23 9 31 1 24 10 32 1 25 10 33 1 26 11 12 2 27 11 13 1 28 12 15 1 29 12 35 1 30 13 16 2 31 13 36 1 32 14 15 2 33 14 16 1 34 15 37 1 35 16 38 1 36 17 18 2 37 17 39 1 38 18 19 1 39 18 21 1 40 19 20 1 41 20 22 2 42 20 24 1 43 21 23 2 44 21 40 1 45 22 23 1 46 22 41 1 47 23 42 1 @SUBSTRUCTURE 1 noname 1