@MOLECULE 111730 47 50 1 SMALL USER_CHARGES @ATOM 1 N1 0.2428 2.7995 -2.6191 N.2 1 noname -0.2401 2 C1 -0.7987 3.6287 -2.2709 C.2 1 noname 0.0565 3 C2 0.1971 1.9753 -3.7065 C.2 1 noname 0.0410 4 N2 -0.7138 4.3957 -1.1352 N.3 1 noname -0.0867 5 C3 -1.9820 3.6714 -3.0760 C.2 1 noname 0.0231 6 N3 -0.9408 1.9985 -4.4585 N.2 1 noname -0.2609 7 C4 -0.8272 5.8391 -1.2585 C.3 1 noname 0.0314 8 C5 -0.5791 3.6883 0.1242 C.3 1 noname 0.0105 9 C6 -2.9983 4.4500 -2.8095 C.1 1 noname -0.0111 10 C7 -2.0114 2.8049 -4.1900 C.2 1 noname 0.0319 11 C8 -1.0105 6.5681 0.0094 C.2 1 noname -0.0191 12 C9 -0.4264 4.5156 1.4314 C.3 1 noname 0.0490 13 C10 -3.8986 5.1833 -2.5387 C.1 1 noname -0.0264 14 C11 -3.1862 2.7700 -5.0562 C.3 1 noname 0.0469 15 C12 -0.7446 5.9569 1.2768 C.2 1 noname 0.0091 16 C13 -1.3708 7.9384 -0.0336 C.2 1 noname -0.0353 17 C14 -4.8671 5.9610 -2.2505 C.2 1 noname -0.0258 18 C15 -3.0216 3.7947 -6.1804 C.3 1 noname -0.0597 19 N4 -0.7404 6.7498 2.3970 N.2 1 noname -0.2582 20 C16 -1.3819 8.7154 1.1515 C.2 1 noname -0.0342 21 C17 -4.8985 6.6187 -0.9878 C.2 1 noname 0.0130 22 C18 -5.9170 6.1604 -3.2047 C.2 1 noname -0.0243 23 C19 -1.0316 8.0932 2.3758 C.2 1 noname -0.0051 24 N5 -5.9690 7.4451 -0.7288 N.2 1 noname -0.2633 25 C20 -7.0162 7.0242 -2.9077 C.2 1 noname -0.0315 26 C21 -7.0037 7.6601 -1.6331 C.2 1 noname 0.0173 27 N6 -8.0083 8.4814 -1.2987 N.3 1 noname -0.1209 28 H1 1.0341 1.3261 -3.9636 H 1 noname 0.1062 29 H2 0.1334 6.1690 -1.6541 H 1 noname 0.0486 30 H3 -1.7391 6.0067 -1.8315 H 1 noname 0.0486 31 H4 -1.5237 3.1515 0.2118 H 1 noname 0.0439 32 H5 0.3525 3.1358 0.0025 H 1 noname 0.0439 33 H6 -1.1731 4.1374 2.1297 H 1 noname 0.0345 34 H7 0.6305 4.4891 1.6965 H 1 noname 0.0345 35 H8 -3.1934 1.7798 -5.5117 H 1 noname 0.0329 36 H9 -4.0242 3.0915 -4.4378 H 1 noname 0.0329 37 H10 -1.6412 8.3977 -0.9844 H 1 noname 0.0627 38 H11 -2.8828 3.2749 -7.1283 H 1 noname 0.0234 39 H12 -3.9129 4.4196 -6.2358 H 1 noname 0.0234 40 H13 -2.1518 4.4196 -5.9779 H 1 noname 0.0234 41 H14 -1.6545 9.7703 1.1220 H 1 noname 0.0638 42 H15 -4.1198 6.4923 -0.2356 H 1 noname 0.0853 43 H16 -5.8791 5.6495 -4.1669 H 1 noname 0.0637 44 H17 -0.9856 8.6532 3.3098 H 1 noname 0.0839 45 H18 -7.8253 7.1900 -3.6190 H 1 noname 0.0656 46 H19 -7.8333 9.4681 -1.1727 H 1 noname 0.1257 47 H20 -8.9405 8.1137 -1.1727 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 2 16 11 16 1 17 12 15 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 2 22 17 21 2 23 17 22 1 24 19 23 2 25 20 23 1 26 21 24 1 27 22 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 3 28 1 32 7 29 1 33 7 30 1 34 8 31 1 35 8 32 1 36 12 33 1 37 12 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 18 38 1 42 18 39 1 43 18 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 23 44 1 48 25 45 1 49 27 46 1 50 27 47 1 @SUBSTRUCTURE 1 noname 1