@MOLECULE 122455 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 0.2119 -3.3133 5.3185 O.2 1 noname -0.2308 2 C1 1.4058 -2.9762 5.4711 C.2 1 noname 0.1335 3 O2 2.2100 -3.0174 6.6387 O.3 1 noname -0.1861 4 N1 2.3276 -2.4454 4.5152 N.3 1 noname -0.1016 5 C2 3.4454 -3.5232 6.1301 C.3 1 noname 0.0715 6 C3 2.1930 -1.2832 3.7605 C.2 1 noname -0.0003 7 C4 3.4888 -3.2113 4.6330 C.3 1 noname 0.0374 8 C5 0.8734 -0.8649 3.4516 C.2 1 noname -0.0472 9 C6 3.2719 -0.4489 3.2684 C.2 1 noname 0.0263 10 N2 0.6704 0.2878 2.7491 N.3 1 noname -0.1004 11 C7 3.0600 0.7475 2.5232 C.2 1 noname 0.0131 12 C8 1.6980 1.0596 2.2992 C.2 1 noname 0.0024 13 C9 -0.5024 0.8751 2.3767 C.2 1 noname -0.0683 14 N3 1.2157 2.1149 1.6321 N.2 1 noname -0.2265 15 C10 -1.8486 0.4165 2.6554 C.2 1 noname -0.0043 16 C11 -0.1270 2.0329 1.6597 C.2 1 noname 0.0232 17 C12 -3.0002 1.1309 2.1978 C.2 1 noname 0.0080 18 C13 -2.1195 -0.7832 3.4075 C.2 1 noname 0.0147 19 N4 -4.2345 0.6329 2.4995 N.2 1 noname -0.2137 20 C14 -3.3858 -1.3152 3.7292 C.2 1 noname 0.0649 21 C15 -4.4470 -0.5199 3.2202 C.2 1 noname 0.0818 22 O3 -3.5680 -2.4491 4.4388 O.3 1 noname -0.2581 23 O4 -5.7177 -0.9116 3.4534 O.3 1 noname -0.2341 24 C16 -3.6426 -2.1352 5.8217 C.3 1 noname 0.0425 25 C17 -6.1522 -1.7601 2.4009 C.3 1 noname 0.0441 26 H1 4.2312 -2.9500 6.6222 H 1 noname 0.0587 27 H2 3.4016 -4.6053 6.2534 H 1 noname 0.0587 28 H3 3.3388 -4.1246 4.0572 H 1 noname 0.0465 29 H4 4.3346 -2.5604 4.4118 H 1 noname 0.0465 30 H5 -0.0002 -1.4394 3.7596 H 1 noname 0.0813 31 H6 4.3032 -0.7382 3.4707 H 1 noname 0.0641 32 H7 3.8731 1.3729 2.1546 H 1 noname 0.0660 33 H8 -0.7849 2.7647 1.1909 H 1 noname 0.0860 34 H9 -2.9372 2.0532 1.6202 H 1 noname 0.0847 35 H10 -1.2675 -1.3546 3.7758 H 1 noname 0.0659 36 H11 -3.6740 -3.0572 6.4023 H 1 noname 0.0535 37 H12 -2.7669 -1.5538 6.1101 H 1 noname 0.0535 38 H13 -4.5443 -1.5538 6.0141 H 1 noname 0.0535 39 H14 -6.0290 -2.8012 2.6992 H 1 noname 0.0535 40 H15 -7.2031 -1.5652 2.1874 H 1 noname 0.0535 41 H16 -5.5578 -1.5652 1.5082 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 7 1 8 6 8 2 9 6 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 1 14 11 12 1 15 12 14 2 16 13 15 1 17 13 16 2 18 14 16 1 19 15 17 2 20 15 18 1 21 17 19 1 22 18 20 2 23 19 21 2 24 20 22 1 25 20 21 1 26 21 23 1 27 22 24 1 28 23 25 1 29 5 26 1 30 5 27 1 31 7 28 1 32 7 29 1 33 8 30 1 34 9 31 1 35 11 32 1 36 16 33 1 37 17 34 1 38 18 35 1 39 24 36 1 40 24 37 1 41 24 38 1 42 25 39 1 43 25 40 1 44 25 41 1 @SUBSTRUCTURE 1 noname 1