@MOLECULE 56652925 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 0.4355 -2.0380 2.6345 O.3 1 noname -0.2044 2 O2 -3.2357 -3.9918 2.2579 O.2 1 noname -0.2961 3 O3 -0.0021 0.0491 1.9090 O.2 1 noname -0.2478 4 O4 3.5786 0.7147 -2.8876 O.3 1 noname -0.2861 5 N1 -2.1154 -2.4492 1.2203 N.3 1 noname -0.0711 6 C1 -1.0060 -1.7746 0.6510 C.3 1 noname 0.1041 7 C2 0.3014 -4.8649 1.4447 C.3 1 noname -0.0450 8 C3 -1.3536 -0.8071 -0.5182 C.3 1 noname -0.0023 9 C4 -1.1583 -4.8154 1.9321 C.3 1 noname 0.0212 10 C5 0.9264 -6.2039 1.8414 C.3 1 noname -0.0531 11 C6 -2.1287 -3.7106 1.7638 C.2 1 noname 0.0408 12 C7 2.3769 -6.2531 1.3570 C.3 1 noname -0.0561 13 C8 -0.1383 -0.3704 -1.2677 C.2 1 noname -0.0660 14 C9 -0.1561 -1.1866 1.7458 C.2 1 noname 0.1483 15 C10 3.0019 -7.5921 1.7537 C.3 1 noname -0.0654 16 C11 0.4802 -1.1793 -2.2559 C.2 1 noname -0.0475 17 C12 0.5166 0.8136 -0.8659 C.2 1 noname -0.0475 18 C13 1.7200 -0.8094 -2.8204 C.2 1 noname -0.0312 19 C14 1.7991 1.1309 -1.3469 C.2 1 noname -0.0312 20 C15 2.3887 0.3459 -2.3578 C.2 1 noname -0.0019 21 C16 1.4308 -1.7369 3.6269 C.3 1 noname 0.0454 22 H1 -0.4270 -2.5492 0.1570 H 1 noname 0.0581 23 H2 0.3261 -4.7595 0.3601 H 1 noname 0.0271 24 H3 0.8649 -4.0514 1.9017 H 1 noname 0.0271 25 H4 -2.0456 -1.2979 -1.2025 H 1 noname 0.0337 26 H5 -1.8320 0.0499 -0.0440 H 1 noname 0.0337 27 H6 -1.6469 -5.7647 1.7129 H 1 noname 0.0361 28 H7 -1.0906 -4.9105 3.0159 H 1 noname 0.0361 29 H8 0.3630 -7.0174 1.3843 H 1 noname 0.0266 30 H9 0.9017 -6.3093 2.9260 H 1 noname 0.0266 31 H10 -2.9418 -1.9434 1.2530 H 1 noname 0.1318 32 H11 2.4016 -6.1477 0.2724 H 1 noname 0.0264 33 H12 2.9403 -5.4396 1.8140 H 1 noname 0.0264 34 H13 4.0352 -7.6271 1.4086 H 1 noname 0.0230 35 H14 2.4384 -8.4056 1.2966 H 1 noname 0.0230 36 H15 2.9772 -7.6975 2.8383 H 1 noname 0.0230 37 H16 0.0707 -2.0704 -2.5452 H 1 noname 0.0626 38 H17 0.0981 1.4281 -0.1619 H 1 noname 0.0626 39 H18 2.1493 -1.3816 -3.5492 H 1 noname 0.0650 40 H19 2.3185 1.9171 -0.9533 H 1 noname 0.0650 41 H20 1.6887 -2.6460 4.1703 H 1 noname 0.0536 42 H21 1.0371 -0.9967 4.3234 H 1 noname 0.0536 43 H22 2.3213 -1.3399 3.1396 H 1 noname 0.0536 44 H23 3.8394 0.0744 -3.5822 H 1 noname 0.2181 @BOND 1 1 14 1 2 1 21 1 3 2 11 2 4 3 14 2 5 4 20 1 6 4 44 1 7 6 5 1 8 5 11 1 9 5 31 1 10 6 8 1 11 6 14 1 12 6 22 1 13 7 9 1 14 7 10 1 15 7 23 1 16 7 24 1 17 8 13 1 18 8 25 1 19 8 26 1 20 9 11 1 21 9 27 1 22 9 28 1 23 10 12 1 24 10 29 1 25 10 30 1 26 12 15 1 27 12 32 1 28 12 33 1 29 13 16 2 30 13 17 1 31 15 34 1 32 15 35 1 33 15 36 1 34 16 18 1 35 16 37 1 36 17 19 2 37 17 38 1 38 18 20 2 39 18 39 1 40 19 20 1 41 19 40 1 42 21 41 1 43 21 42 1 44 21 43 1 @SUBSTRUCTURE 1 noname 1