@MOLECULE 111731 57 60 1 SMALL USER_CHARGES @ATOM 1 N1 1.5135 3.6603 2.1803 N.2 1 noname -0.2405 2 C1 2.1062 2.7762 1.3004 C.2 1 noname 0.0563 3 C2 2.2477 4.3684 3.0846 C.2 1 noname 0.0409 4 N2 1.2870 2.0514 0.4603 N.3 1 noname -0.0900 5 C3 3.5306 2.6255 1.3235 C.2 1 noname 0.0226 6 N3 3.6002 4.1990 3.1154 N.2 1 noname -0.2612 7 C4 1.5428 2.0118 -0.9651 C.3 1 noname 0.0051 8 C5 0.1864 1.2901 1.0174 C.3 1 noname 0.0051 9 C6 4.2010 1.8441 0.5303 C.1 1 noname -0.0112 10 C7 4.2638 3.3580 2.2747 C.2 1 noname 0.0318 11 C8 1.8927 0.5416 -1.3382 C.3 1 noname -0.0342 12 C9 -0.0401 -0.1166 0.3704 C.3 1 noname -0.0342 13 C10 4.7406 1.1146 -0.2456 C.1 1 noname -0.0264 14 C11 5.7147 3.2186 2.3592 C.3 1 noname 0.0469 15 C12 0.8679 -0.5154 -0.8403 C.3 1 noname -0.0272 16 C13 5.2947 0.2938 -1.1134 C.2 1 noname -0.0258 17 C14 6.3730 4.5767 2.1078 C.3 1 noname -0.0597 18 C15 1.6306 -1.7882 -0.3304 C.3 1 noname -0.0475 19 C16 -0.0052 -0.6806 -2.1233 C.3 1 noname -0.0475 20 C17 5.0903 -1.1146 -0.9894 C.2 1 noname 0.0130 21 C18 6.1283 0.8206 -2.1467 C.2 1 noname -0.0243 22 C19 1.8491 -2.9173 -1.3767 C.3 1 noname -0.0528 23 C20 -0.5044 -2.1170 -2.4099 C.3 1 noname -0.0528 24 N4 5.7457 -1.9012 -1.9105 N.2 1 noname -0.2633 25 C21 6.7946 -0.0211 -3.0733 C.2 1 noname -0.0315 26 C22 0.6036 -3.2047 -2.2707 C.3 1 noname -0.0532 27 C23 6.5678 -1.4220 -2.9124 C.2 1 noname 0.0173 28 N5 7.1621 -2.2858 -3.7468 N.3 1 noname -0.1209 29 H1 1.7608 5.0595 3.7726 H 1 noname 0.1062 30 H2 0.6004 2.2731 -1.4465 H 1 noname 0.0435 31 H3 2.4274 2.6273 -1.1286 H 1 noname 0.0435 32 H4 0.4789 1.1219 2.0539 H 1 noname 0.0435 33 H5 -0.6935 1.8919 0.7902 H 1 noname 0.0435 34 H6 1.8553 0.4969 -2.4267 H 1 noname 0.0285 35 H7 2.8226 0.3182 -0.8152 H 1 noname 0.0285 36 H8 0.2070 -0.8311 1.1556 H 1 noname 0.0285 37 H9 -1.0512 -0.0807 -0.0353 H 1 noname 0.0285 38 H10 5.9290 2.9346 3.3895 H 1 noname 0.0329 39 H11 6.0006 2.5577 1.5409 H 1 noname 0.0329 40 H12 6.6030 5.0512 3.0618 H 1 noname 0.0234 41 H13 7.2934 4.4350 1.5412 H 1 noname 0.0234 42 H14 5.6917 5.2114 1.5412 H 1 noname 0.0234 43 H15 2.6311 -1.4440 -0.0689 H 1 noname 0.0272 44 H16 0.9883 -2.2272 0.4331 H 1 noname 0.0272 45 H17 -0.9058 -0.0936 -1.9433 H 1 noname 0.0272 46 H18 0.6497 -0.4318 -2.9583 H 1 noname 0.0272 47 H19 4.4611 -1.5697 -0.2245 H 1 noname 0.0853 48 H20 6.2603 1.8993 -2.2308 H 1 noname 0.0637 49 H21 2.6217 -2.5492 -2.0518 H 1 noname 0.0267 50 H22 2.0177 -3.8265 -0.7996 H 1 noname 0.0267 51 H23 -1.2387 -2.3348 -1.6344 H 1 noname 0.0267 52 H24 -0.8014 -2.1228 -3.4587 H 1 noname 0.0267 53 H25 7.4374 0.3814 -3.8562 H 1 noname 0.0656 54 H26 1.0069 -3.3167 -3.2771 H 1 noname 0.0266 55 H27 0.1051 -4.0446 -1.7868 H 1 noname 0.0266 56 H28 6.6654 -3.1071 -4.0613 H 1 noname 0.1257 57 H29 8.1067 -2.1157 -4.0613 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 15 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 2 27 22 26 1 28 23 26 1 29 24 27 2 30 25 27 1 31 27 28 1 32 3 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 14 38 1 42 14 39 1 43 17 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 28 56 1 60 28 57 1 @SUBSTRUCTURE 1 noname 1