@MOLECULE 76959099 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7298 1.8743 3.9920 O.3 1 noname -0.3710 2 O2 0.5610 1.6681 6.7571 O.3 1 noname -0.1998 3 O3 0.0039 -2.6370 -2.0737 O.3 1 noname -0.2057 4 O4 2.7006 1.9956 7.0792 O.2 1 noname -0.2533 5 O5 -1.0434 -1.8561 -3.9746 O.2 1 noname -0.2599 6 O6 1.6329 -3.8825 7.2132 O.3 1 noname -0.2188 7 O7 3.4165 -2.6394 6.6251 O.2 1 noname -0.2558 8 C1 -0.9587 -0.0708 2.9111 C.2 1 noname 0.0145 9 C2 -0.9779 -0.3464 4.2824 C.2 1 noname 0.0286 10 C3 -0.7862 0.8829 4.9315 C.2 1 noname 0.0443 11 C4 -0.7022 1.1304 6.3763 C.3 1 noname 0.1114 12 C5 -0.8673 1.3083 2.7767 C.2 1 noname 0.0377 13 C6 -1.0132 -0.8864 1.7725 C.2 1 noname -0.0157 14 C7 -1.0180 -0.2924 0.4628 C.2 1 noname -0.0308 15 C8 -0.9584 1.9290 1.5205 C.2 1 noname -0.0002 16 C9 -1.1796 -1.6815 4.8612 C.3 1 noname 0.0189 17 C10 -0.8469 -1.0764 -0.6779 C.2 1 noname 0.0081 18 C11 -1.0680 1.1307 0.3613 C.2 1 noname -0.0272 19 C12 -1.7907 2.1324 6.7659 C.3 1 noname -0.0318 20 C13 -0.0365 -2.2790 -0.6941 C.3 1 noname 0.0826 21 C14 -1.2859 -0.8270 -1.9263 C.2 1 noname 0.0722 22 C15 1.8290 1.1379 6.8801 C.2 1 noname 0.1430 23 C16 2.3470 -0.2511 6.8055 C.3 1 noname 0.0430 24 C17 -0.7871 -1.7799 -2.7617 C.2 1 noname 0.0998 25 C18 1.4514 -1.4564 7.1328 C.3 1 noname 0.0428 26 C19 2.2182 -2.6891 6.9771 C.2 1 noname 0.1350 27 H1 -0.8715 0.2329 6.9591 H 1 noname 0.0680 28 H2 -1.0029 -1.9074 1.8746 H 1 noname 0.0636 29 H3 -0.9655 2.9470 1.4513 H 1 noname 0.0650 30 H4 -2.0683 -1.6735 5.4923 H 1 noname 0.0280 31 H5 -1.3096 -2.4090 4.0600 H 1 noname 0.0280 32 H6 -0.3107 -1.9527 5.4608 H 1 noname 0.0280 33 H7 -1.1525 1.6095 -0.5509 H 1 noname 0.0629 34 H8 -2.7663 1.7378 6.4819 H 1 noname 0.0261 35 H9 -1.7647 2.2965 7.8431 H 1 noname 0.0261 36 H10 -1.6166 3.0768 6.2502 H 1 noname 0.0261 37 H11 -0.5399 -3.0640 -0.1297 H 1 noname 0.0625 38 H12 0.9380 -2.1465 -0.2242 H 1 noname 0.0625 39 H13 -1.8590 -0.0603 -2.2049 H 1 noname 0.0690 40 H14 2.8288 -0.4078 5.8404 H 1 noname 0.0378 41 H15 3.2221 -0.2951 7.4538 H 1 noname 0.0378 42 H16 0.5989 -1.4706 6.4537 H 1 noname 0.0378 43 H17 1.0962 -1.3768 8.1602 H 1 noname 0.0378 44 H18 1.9316 -4.6794 6.7274 H 1 noname 0.2213 @BOND 1 1 10 1 2 1 12 1 3 11 2 1 4 2 22 1 5 3 20 1 6 3 24 1 7 4 22 2 8 5 24 2 9 6 26 1 10 6 44 1 11 7 26 2 12 8 9 1 13 8 12 2 14 8 13 1 15 9 10 2 16 9 16 1 17 10 11 1 18 11 19 1 19 11 27 1 20 12 15 1 21 13 14 2 22 13 28 1 23 14 17 1 24 14 18 1 25 15 18 2 26 15 29 1 27 16 30 1 28 16 31 1 29 16 32 1 30 17 20 1 31 17 21 2 32 18 33 1 33 19 34 1 34 19 35 1 35 19 36 1 36 20 37 1 37 20 38 1 38 21 24 1 39 21 39 1 40 22 23 1 41 23 25 1 42 23 40 1 43 23 41 1 44 25 26 1 45 25 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1