@MOLECULE 118796433 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 -4.6195 -2.4267 1.2120 O.2 1 noname -0.2949 2 O2 -6.8449 0.9492 -2.7308 O.3 1 noname -0.2729 3 O3 1.7865 -0.5958 -0.7049 O.3 1 noname -0.2729 4 O4 -6.7489 1.3972 1.9946 O.2 1 noname -0.2915 5 O5 -1.2477 0.6714 2.7678 O.2 1 noname -0.2915 6 N1 -3.5231 -0.9130 0.1218 N.3 1 noname -0.0661 7 N2 -6.7683 1.0372 -0.3016 N.3 1 noname 0.0503 8 N3 0.1488 -0.0586 0.9353 N.3 1 noname 0.0503 9 N4 -8.7259 3.4013 -3.8296 N.1 1 noname -0.1792 10 N5 4.8247 0.2763 0.6163 N.1 1 noname -0.1792 11 C1 -2.2261 -0.4445 0.5197 C.3 1 noname 0.0199 12 C2 -4.5542 0.1264 0.2438 C.3 1 noname 0.0199 13 C3 -0.8264 -0.6102 -0.0328 C.3 1 noname 0.0264 14 C4 -5.9735 -0.1818 -0.2235 C.3 1 noname 0.0264 15 C5 -3.8262 -2.2617 0.2433 C.2 1 noname 0.0150 16 C6 -7.1738 1.5297 -1.5215 C.2 1 noname -0.0256 17 C7 1.4610 -0.0998 0.5281 C.2 1 noname -0.0256 18 C8 -0.1367 0.4875 2.1993 C.2 1 noname 0.0520 19 C9 -7.1103 1.7365 0.8471 C.2 1 noname 0.0520 20 C10 -3.3189 -3.4707 -0.3431 C.2 1 noname -0.0115 21 C11 -7.9874 2.6958 -1.6090 C.2 1 noname 0.0504 22 C12 2.4968 0.3733 1.3684 C.2 1 noname 0.0504 23 C13 -8.3713 3.3771 -0.4389 C.2 1 noname 0.0345 24 C14 2.2031 0.9003 2.6475 C.2 1 noname 0.0345 25 C15 -7.9085 2.8870 0.7987 C.2 1 noname 0.0483 26 C16 0.8681 0.9448 3.0446 C.2 1 noname 0.0483 27 C17 -3.8184 -4.7251 0.1113 C.2 1 noname -0.0181 28 C18 -2.3450 -3.5494 -1.3841 C.2 1 noname -0.0181 29 C19 -9.2551 4.5822 -0.4456 C.3 1 noname -0.0381 30 C20 3.1799 1.4238 3.6348 C.3 1 noname -0.0381 31 C21 -3.3881 -5.9596 -0.3829 C.2 1 noname -0.0465 32 C22 -1.8897 -4.7901 -1.8717 C.2 1 noname -0.0465 33 C23 -2.4098 -6.0040 -1.3856 C.2 1 noname -0.0445 34 C24 3.7296 0.3196 0.9608 C.1 1 noname 0.0831 35 C25 -8.3763 3.0772 -2.7844 C.1 1 noname 0.0831 36 H1 -4.6188 0.3911 1.3059 H 1 noname 0.0449 37 H2 -4.2371 1.0261 -0.2872 H 1 noname 0.0449 38 H3 -2.1337 -0.9298 1.4962 H 1 noname 0.0449 39 H4 -2.2593 0.6604 0.5926 H 1 noname 0.0449 40 H5 -6.4499 -0.8600 0.4822 H 1 noname 0.0454 41 H6 -5.9174 -0.7586 -1.1528 H 1 noname 0.0454 42 H7 -0.6027 -1.6642 -0.2228 H 1 noname 0.0454 43 H8 -0.7688 -0.0661 -0.9877 H 1 noname 0.0454 44 H9 -8.1703 3.3552 1.6589 H 1 noname 0.0678 45 H10 0.6392 1.3247 3.9703 H 1 noname 0.0678 46 H11 -4.5166 -4.7898 0.8587 H 1 noname 0.0630 47 H12 -1.9370 -2.7073 -1.7833 H 1 noname 0.0630 48 H13 -8.7269 5.4304 -0.0039 H 1 noname 0.0280 49 H14 3.0918 0.8424 4.5538 H 1 noname 0.0280 50 H15 2.9336 2.4646 3.8495 H 1 noname 0.0280 51 H16 -10.1666 4.3856 0.1269 H 1 noname 0.0280 52 H17 -9.5774 4.8998 -1.4473 H 1 noname 0.0280 53 H18 4.2116 1.3763 3.2931 H 1 noname 0.0280 54 H19 -6.2134 0.2285 -2.5804 H 1 noname 0.2194 55 H20 2.5948 -0.1496 -1.0335 H 1 noname 0.2194 56 H21 -3.7854 -6.8322 -0.0106 H 1 noname 0.0622 57 H22 -1.1636 -4.8304 -2.6011 H 1 noname 0.0622 58 H23 -2.1050 -6.9100 -1.7628 H 1 noname 0.0622 @BOND 1 1 15 2 2 2 16 1 3 2 54 1 4 3 17 1 5 3 55 1 6 4 19 2 7 5 18 2 8 6 11 1 9 6 12 1 10 6 15 1 11 7 14 1 12 7 16 1 13 7 19 1 14 8 13 1 15 8 17 1 16 8 18 1 17 9 35 3 18 10 34 3 19 11 13 1 20 11 38 1 21 11 39 1 22 12 14 1 23 12 36 1 24 12 37 1 25 13 42 1 26 13 43 1 27 14 40 1 28 14 41 1 29 15 20 1 30 16 21 2 31 17 22 2 32 18 26 1 33 19 25 1 34 20 27 2 35 20 28 1 36 21 23 1 37 21 35 1 38 22 24 1 39 22 34 1 40 23 25 2 41 23 29 1 42 24 26 2 43 24 30 1 44 25 44 1 45 26 45 1 46 27 31 1 47 27 46 1 48 28 32 2 49 28 47 1 50 29 48 1 51 29 51 1 52 29 52 1 53 30 49 1 54 30 50 1 55 30 53 1 56 31 33 2 57 31 56 1 58 32 33 1 59 32 57 1 60 33 58 1 @SUBSTRUCTURE 1 noname 1