@MOLECULE 119025857 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2094 -2.2834 0.0011 O.3 1 noname -0.1460 2 O2 -0.5220 -4.4976 0.2175 O.2 1 noname -0.2509 3 N1 4.1086 -2.7720 0.3729 N.3 1 noname -0.2956 4 N2 1.0176 2.1669 0.8763 N.3 1 noname -0.0887 5 C1 2.3883 -1.1642 1.3712 C.3 1 noname 0.0253 6 C2 1.6168 0.0347 1.0324 C.2 1 noname -0.0238 7 C3 3.2575 -1.5476 0.1487 C.3 1 noname 0.0030 8 C4 0.3850 0.0663 0.3625 C.2 1 noname 0.0010 9 C5 0.0355 1.4230 0.3238 C.2 1 noname -0.0796 10 C6 2.0021 1.3509 1.3029 C.2 1 noname -0.1309 11 C7 -0.4752 -0.9324 -0.1644 C.2 1 noname 0.0269 12 C8 5.0562 -3.0164 -0.7727 C.3 1 noname 0.0164 13 C9 3.2740 -3.9862 0.6890 C.3 1 noname 0.0164 14 C10 -1.2078 1.8298 -0.1777 C.2 1 noname -0.0446 15 C11 -1.6361 -0.5038 -0.8278 C.2 1 noname -0.0088 16 C12 -2.0564 0.8411 -0.7208 C.2 1 noname -0.0371 17 C13 6.0190 -1.9582 -1.0115 C.2 1 noname -0.0860 18 C14 4.0065 -5.1912 1.0342 C.2 1 noname -0.0860 19 C15 -1.0538 -3.3673 0.2018 C.2 1 noname 0.1568 20 C16 3.3689 -6.3499 1.2503 C.2 1 noname -0.0934 21 C17 6.8733 -2.0169 -2.0401 C.2 1 noname -0.0934 22 C18 -2.5020 -3.3298 0.5523 C.3 1 noname 0.0224 23 H1 1.6731 -1.9376 1.6464 H 1 noname 0.0329 24 H2 3.0322 -0.9899 2.2362 H 1 noname 0.0329 25 H3 2.6383 -1.6895 -0.7460 H 1 noname 0.0434 26 H4 3.8824 -0.6683 -0.0495 H 1 noname 0.0434 27 H5 2.8925 1.6442 1.7219 H 1 noname 0.0792 28 H6 1.0336 3.1368 0.9288 H 1 noname 0.1522 29 H7 2.6060 -4.1799 -0.1598 H 1 noname 0.0474 30 H8 2.6474 -3.8020 1.5624 H 1 noname 0.0474 31 H9 4.4657 -3.2073 -1.6770 H 1 noname 0.0474 32 H10 5.6696 -3.9062 -0.6025 H 1 noname 0.0474 33 H11 -1.4996 2.8103 -0.1208 H 1 noname 0.0642 34 H12 -2.2040 -1.1970 -1.3392 H 1 noname 0.0650 35 H13 -2.9894 1.1055 -1.0390 H 1 noname 0.0624 36 H14 6.0634 -1.1764 -0.3900 H 1 noname 0.0583 37 H15 4.9987 -5.1589 1.1464 H 1 noname 0.0583 38 H16 3.8801 -7.1638 1.4859 H 1 noname 0.0535 39 H17 2.3739 -6.4084 1.2083 H 1 noname 0.0535 40 H18 6.8997 -2.8093 -2.6446 H 1 noname 0.0535 41 H19 7.5027 -1.2733 -2.2036 H 1 noname 0.0535 42 H20 -2.8090 -2.3330 0.8600 H 1 noname 0.0336 43 H21 -3.0925 -3.6422 -0.3090 H 1 noname 0.0336 44 H22 -2.7007 -4.0770 1.3207 H 1 noname 0.0336 @BOND 1 1 11 1 2 1 19 1 3 2 19 2 4 3 7 1 5 3 12 1 6 3 13 1 7 4 9 1 8 4 10 1 9 4 28 1 10 5 6 1 11 5 7 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 10 2 16 7 25 1 17 7 26 1 18 8 9 2 19 8 11 1 20 9 14 1 21 10 27 1 22 11 15 2 23 12 17 1 24 12 31 1 25 12 32 1 26 13 18 1 27 13 29 1 28 13 30 1 29 14 16 2 30 14 33 1 31 15 16 1 32 15 34 1 33 16 35 1 34 17 21 2 35 17 36 1 36 18 20 2 37 18 37 1 38 19 22 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 22 42 1 44 22 43 1 45 22 44 1 @SUBSTRUCTURE 1 noname 1