@MOLECULE 91696119 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9198 -1.2630 -0.1456 O.2 1 noname -0.2921 2 N1 1.2938 -2.8977 0.3421 N.3 1 noname -0.3076 3 C1 -0.1393 -2.6106 0.1365 C.3 1 noname 0.0680 4 C2 -0.6842 -1.2308 0.0242 C.2 1 noname 0.1000 5 C3 -0.0022 0.0414 0.0842 C.2 1 noname -0.0201 6 C4 -0.9689 -3.4059 1.1465 C.3 1 noname -0.0423 7 C5 1.4963 -4.3441 0.4090 C.3 1 noname -0.0070 8 C6 1.4039 0.1735 0.2749 C.2 1 noname -0.0233 9 C7 2.0917 1.4059 0.3368 C.2 1 noname -0.0455 10 C8 -0.7359 1.2606 -0.0499 C.2 1 noname -0.0267 11 C9 2.9818 -4.6417 0.6221 C.3 1 noname -0.0527 12 C10 1.3144 2.5824 0.1978 C.2 1 noname -0.0453 13 C11 -0.0786 2.5116 0.0073 C.2 1 noname -0.0499 14 C12 3.5578 1.4715 0.5375 C.3 1 noname -0.0011 15 H1 -0.4297 -3.0934 -0.7966 H 1 noname 0.0547 16 H2 1.8333 -2.5138 -0.4363 H 1 noname 0.1229 17 H3 -2.0272 -3.1938 0.9947 H 1 noname 0.0251 18 H4 -0.7881 -4.4716 1.0063 H 1 noname 0.0251 19 H5 -0.6823 -3.1188 2.1583 H 1 noname 0.0251 20 H6 0.9209 -4.7535 1.2392 H 1 noname 0.0425 21 H7 1.1644 -4.8009 -0.5234 H 1 noname 0.0425 22 H8 1.9766 -0.6536 0.3762 H 1 noname 0.0632 23 H9 -1.7709 1.2605 -0.1928 H 1 noname 0.0630 24 H10 3.1328 -5.7201 0.6720 H 1 noname 0.0243 25 H11 3.3138 -4.1849 1.5545 H 1 noname 0.0243 26 H12 3.5572 -4.2322 -0.2081 H 1 noname 0.0243 27 H13 1.7633 3.5146 0.2348 H 1 noname 0.0625 28 H14 -0.6333 3.3792 -0.0926 H 1 noname 0.0622 29 H15 3.8163 0.9981 1.4847 H 1 noname 0.0279 30 H16 3.8761 2.5139 0.5535 H 1 noname 0.0279 31 H17 4.0598 0.9507 -0.2779 H 1 noname 0.0279 @BOND 1 1 4 2 2 2 3 1 3 2 7 1 4 2 16 1 5 3 4 1 6 3 6 1 7 3 15 1 8 4 5 1 9 5 8 1 10 5 10 2 11 6 17 1 12 6 18 1 13 6 19 1 14 7 11 1 15 7 20 1 16 7 21 1 17 8 9 2 18 8 22 1 19 9 12 1 20 9 14 1 21 10 13 1 22 10 23 1 23 11 24 1 24 11 25 1 25 11 26 1 26 12 13 2 27 12 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @SUBSTRUCTURE 1 noname 1