@MOLECULE 71587628 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.1757 5.0442 1.0897 O.3 1 noname -0.3769 2 C1 -0.5485 2.6229 1.5584 C.3 1 noname 0.0171 3 C2 0.2673 1.5940 2.4377 C.3 1 noname -0.0281 4 C3 -0.6632 0.5215 3.1085 C.3 1 noname -0.0310 5 C4 -1.5438 -0.2831 2.0377 C.3 1 noname -0.0140 6 C5 0.6034 3.6916 1.2537 C.3 1 noname 0.1310 7 C6 -2.7059 -0.9783 2.9029 C.3 1 noname -0.0280 8 C7 1.1171 2.4610 3.3793 C.3 1 noname -0.0457 9 C8 -1.1114 1.7204 0.4080 C.3 1 noname -0.0223 10 C9 0.0059 -0.4064 4.1868 C.3 1 noname -0.0490 11 C10 1.5110 3.6796 2.5273 C.3 1 noname -0.0118 12 C11 -1.9426 0.5653 0.8612 C.2 1 noname -0.0821 13 C12 -2.2004 -1.7488 4.1966 C.3 1 noname -0.0199 14 C13 -1.7960 3.3443 2.2679 C.3 1 noname -0.0461 15 C14 -1.0939 -1.0675 5.0565 C.3 1 noname -0.0464 16 C15 -3.6956 -2.0446 2.2503 C.3 1 noname -0.0458 17 C16 -3.3539 -2.1107 5.0573 C.2 1 noname -0.0861 18 C17 -4.8714 -2.4374 3.1485 C.3 1 noname -0.0347 19 C18 -2.6859 4.3289 1.4778 C.3 1 noname -0.0647 20 C19 1.3304 3.5024 0.1028 C.1 1 noname -0.0869 21 C20 -2.9970 0.3419 0.0588 C.2 1 noname -0.0903 22 C21 -4.5706 -2.4130 4.5418 C.2 1 noname -0.0871 23 C22 2.0319 3.4076 -0.8568 C.1 1 noname -0.1011 24 H1 0.9850 1.0314 1.8139 H 1 noname 0.0313 25 H2 -1.3352 1.1290 3.7165 H 1 noname 0.0312 26 H3 -0.9032 -1.0820 1.6430 H 1 noname 0.0354 27 H4 -3.2920 -0.1237 3.2249 H 1 noname 0.0315 28 H5 0.5246 2.7574 4.2483 H 1 noname 0.0271 29 H6 2.0106 1.9363 3.7236 H 1 noname 0.0271 30 H7 -1.6590 2.3735 -0.2746 H 1 noname 0.0319 31 H8 -0.3095 1.3280 -0.2240 H 1 noname 0.0319 32 H9 0.6407 -1.1761 3.7361 H 1 noname 0.0270 33 H10 0.6339 0.1670 4.8707 H 1 noname 0.0270 34 H11 1.3487 4.5724 3.1334 H 1 noname 0.0306 35 H12 2.5785 3.6466 2.3001 H 1 noname 0.0306 36 H13 -1.7321 -2.6938 3.8769 H 1 noname 0.0349 37 H14 -2.5216 2.6128 2.5964 H 1 noname 0.0271 38 H15 -1.4683 3.8729 3.1514 H 1 noname 0.0271 39 H16 -1.5392 -0.3026 5.7090 H 1 noname 0.0273 40 H17 -0.6324 -1.8229 5.7122 H 1 noname 0.0273 41 H18 -4.2857 -1.7369 1.4027 H 1 noname 0.0273 42 H19 -3.1057 -2.9202 1.9796 H 1 noname 0.0273 43 H20 -3.2703 -2.1410 6.0440 H 1 noname 0.0575 44 H21 -5.7174 -1.7801 2.9478 H 1 noname 0.0309 45 H22 -5.2686 -3.4146 2.8740 H 1 noname 0.0309 46 H23 -3.4727 4.7101 2.1287 H 1 noname 0.0231 47 H24 -3.1347 3.8124 0.6294 H 1 noname 0.0231 48 H25 -2.0782 5.1591 1.1176 H 1 noname 0.0231 49 H26 0.9529 5.6129 0.9082 H 1 noname 0.2121 50 H27 -3.2824 0.9823 -0.6405 H 1 noname 0.0537 51 H28 -3.5067 -0.4644 0.0831 H 1 noname 0.0537 52 H29 -5.3362 -2.6190 5.1291 H 1 noname 0.0572 53 H30 2.6037 3.3450 -1.5752 H 1 noname 0.1238 @BOND 1 6 1 1 2 1 49 1 3 2 3 1 4 2 6 1 5 2 9 1 6 2 14 1 7 3 4 1 8 3 8 1 9 3 24 1 10 4 5 1 11 4 10 1 12 4 25 1 13 5 7 1 14 5 12 1 15 5 26 1 16 6 11 1 17 6 20 1 18 7 13 1 19 7 16 1 20 7 27 1 21 8 11 1 22 8 28 1 23 8 29 1 24 9 12 1 25 9 30 1 26 9 31 1 27 10 15 1 28 10 32 1 29 10 33 1 30 11 34 1 31 11 35 1 32 12 21 2 33 13 15 1 34 13 17 1 35 13 36 1 36 14 19 1 37 14 37 1 38 14 38 1 39 15 39 1 40 15 40 1 41 16 18 1 42 16 41 1 43 16 42 1 44 17 22 2 45 17 43 1 46 18 22 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 20 23 3 53 21 50 1 54 21 51 1 55 22 52 1 56 23 53 1 @SUBSTRUCTURE 1 noname 1