@MOLECULE 143051 55 60 1 SMALL USER_CHARGES @ATOM 1 O1 1.9033 -5.3331 0.0115 O.2 1 noname -0.2905 2 C1 1.8967 -4.3253 -0.7280 C.2 1 noname 0.0485 3 N1 1.5734 -4.2991 -2.1829 N.3 1 noname -0.0669 4 C2 2.2228 -2.8733 -0.3028 C.3 1 noname 0.0730 5 C3 0.4501 -3.3941 -2.5769 C.3 1 noname 0.0183 6 C4 2.2795 -5.0756 -3.1245 C.3 1 noname -0.0057 7 N2 1.0461 -1.9713 -0.6081 N.3 1 noname -0.2880 8 C5 0.7581 -1.9457 -2.0829 C.3 1 noname 0.0124 9 C6 1.3642 -0.6090 -0.1161 C.3 1 noname 0.0364 10 C7 0.2955 0.5060 0.0350 C.3 1 noname 0.0201 11 C8 1.6246 -0.4453 1.3973 C.3 1 noname 0.0201 12 N3 1.0251 0.8154 1.2211 N.3 1 noname -0.1215 13 C9 1.4701 2.0190 1.7136 C.2 1 noname 0.0154 14 C10 2.8102 2.4454 1.4682 C.2 1 noname -0.0032 15 C11 0.6020 2.8704 2.4467 C.2 1 noname -0.0044 16 N4 3.2267 3.6796 1.8844 N.2 1 noname -0.2393 17 C12 1.0501 4.1412 2.8668 C.2 1 noname 0.0248 18 C13 2.3881 4.5377 2.5403 C.2 1 noname -0.0056 19 N5 0.2480 5.0164 3.5240 N.2 1 noname -0.2262 20 C14 2.8370 5.8331 2.8705 C.2 1 noname -0.0025 21 C15 0.6647 6.2839 3.8581 C.2 1 noname 0.0234 22 C16 1.9718 6.7196 3.5163 C.2 1 noname -0.0039 23 C17 -0.2380 7.1438 4.5335 C.2 1 noname -0.0095 24 C18 -1.6523 6.9949 4.2970 C.2 1 noname 0.0236 25 C19 0.2679 8.1469 5.4474 C.2 1 noname -0.0132 26 C20 -2.4991 7.8795 4.9970 C.2 1 noname 0.0475 27 C21 -0.6006 9.0317 6.1343 C.2 1 noname 0.0063 28 N6 -3.8284 7.9909 4.9930 N.2 1 noname -0.2002 29 C22 -1.9806 8.8544 5.8764 C.2 1 noname 0.0331 30 C23 -4.1526 8.9901 5.8302 C.2 1 noname 0.1319 31 O2 -3.0379 9.5304 6.3799 O.3 1 noname -0.3534 32 N7 -5.4038 9.3959 6.0862 N.3 1 noname -0.0643 33 H1 2.3342 -2.8745 0.7815 H 1 noname 0.0527 34 H2 3.0426 -2.5311 -0.9345 H 1 noname 0.0527 35 H3 0.4453 -3.3757 -3.6667 H 1 noname 0.0448 36 H4 -0.4266 -3.7471 -2.0339 H 1 noname 0.0448 37 H5 2.9232 -5.7834 -2.6022 H 1 noname 0.0399 38 H6 1.5721 -5.6205 -3.7496 H 1 noname 0.0399 39 H7 2.8891 -4.4231 -3.7496 H 1 noname 0.0399 40 H8 1.6811 -1.6252 -2.5661 H 1 noname 0.0444 41 H9 -0.1525 -1.3589 -2.2035 H 1 noname 0.0444 42 H10 2.1184 -0.5529 -0.9010 H 1 noname 0.0494 43 H11 0.4029 1.2947 -0.7097 H 1 noname 0.0451 44 H12 -0.6925 0.1117 0.2727 H 1 noname 0.0451 45 H13 0.9930 -1.0944 2.0039 H 1 noname 0.0451 46 H14 2.6841 -0.3422 1.6315 H 1 noname 0.0451 47 H15 3.5325 1.8139 0.9508 H 1 noname 0.0856 48 H16 -0.4109 2.5477 2.6875 H 1 noname 0.0663 49 H17 3.8514 6.1488 2.6268 H 1 noname 0.0646 50 H18 2.3093 7.7296 3.7486 H 1 noname 0.0646 51 H19 -2.0631 6.2467 3.6191 H 1 noname 0.0653 52 H20 1.3395 8.2391 5.6245 H 1 noname 0.0630 53 H21 -0.2316 9.7980 6.8160 H 1 noname 0.0651 54 H22 -5.6054 10.3809 6.1826 H 1 noname 0.1278 55 H23 -6.1452 8.7169 6.1826 H 1 noname 0.1278 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 7 9 1 9 7 8 1 10 9 10 1 11 9 11 1 12 10 12 1 13 11 12 1 14 12 13 1 15 13 14 1 16 13 15 2 17 14 16 2 18 15 17 1 19 16 18 1 20 17 19 2 21 17 18 1 22 18 20 2 23 19 21 1 24 20 22 1 25 21 23 1 26 21 22 2 27 23 24 2 28 23 25 1 29 24 26 1 30 25 27 2 31 26 28 1 32 26 29 2 33 27 29 1 34 28 30 2 35 29 31 1 36 30 32 1 37 30 31 1 38 4 33 1 39 4 34 1 40 5 35 1 41 5 36 1 42 6 37 1 43 6 38 1 44 6 39 1 45 8 40 1 46 8 41 1 47 9 42 1 48 10 43 1 49 10 44 1 50 11 45 1 51 11 46 1 52 14 47 1 53 15 48 1 54 20 49 1 55 22 50 1 56 24 51 1 57 25 52 1 58 27 53 1 59 32 54 1 60 32 55 1 @SUBSTRUCTURE 1 noname 1