@MOLECULE 71666749 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 3.5927 0.9773 2.7168 O.2 1 noname -0.2969 2 N1 3.4957 1.0606 -3.1122 N.3 1 noname -0.0358 3 N2 1.7208 0.3581 -1.9852 N.2 1 noname -0.2242 4 N3 2.5267 2.5868 -0.1513 N.3 1 noname -0.3209 5 N4 5.4057 1.7057 1.6142 N.3 1 noname -0.0894 6 C1 1.6651 -0.3594 -7.5298 C.3 1 noname 0.0172 7 C2 1.6421 -0.2379 -6.0751 C.2 1 noname -0.0401 8 C3 3.4498 1.5832 -0.6786 C.3 1 noname 0.0719 9 C4 3.6459 0.4756 0.3585 C.3 1 noname 0.0517 10 C5 2.8986 1.0108 -1.9035 C.2 1 noname -0.0304 11 C6 2.6819 0.4497 -3.9805 C.2 1 noname -0.0569 12 C7 2.7687 0.3374 -5.3950 C.2 1 noname -0.0333 13 C8 1.5535 0.0034 -3.2641 C.2 1 noname 0.0054 14 C9 1.0767 0.9063 -8.1566 C.3 1 noname -0.0561 15 C10 3.1086 -0.5396 -8.0038 C.3 1 noname -0.0561 16 C11 0.8340 -1.5721 -7.9535 C.3 1 noname -0.0561 17 C12 0.4919 -0.6959 -5.3439 C.2 1 noname -0.0434 18 C13 0.4355 -0.5885 -3.9128 C.2 1 noname -0.0110 19 C14 4.5678 -0.5266 -0.1681 C.3 1 noname -0.0522 20 C15 4.2236 1.0753 1.6421 C.2 1 noname 0.0349 21 H1 4.4098 2.0512 -0.8963 H 1 noname 0.0552 22 H2 2.6859 0.0075 0.5762 H 1 noname 0.0415 23 H3 3.5947 0.6516 -5.9044 H 1 noname 0.0646 24 H4 1.0939 0.8156 -9.2427 H 1 noname 0.0239 25 H5 3.1257 -0.6303 -9.0899 H 1 noname 0.0239 26 H6 3.5277 -1.4413 -7.5573 H 1 noname 0.0239 27 H7 3.7007 0.3243 -7.7020 H 1 noname 0.0239 28 H8 0.8511 -1.6628 -9.0396 H 1 noname 0.0239 29 H9 -0.1944 -1.4437 -7.6158 H 1 noname 0.0239 30 H10 1.2531 -2.4737 -7.5070 H 1 noname 0.0239 31 H11 0.0483 1.0347 -7.8190 H 1 noname 0.0239 32 H12 1.6688 1.7702 -7.8548 H 1 noname 0.0239 33 H13 4.3545 1.4639 -3.3139 H 1 noname 0.1540 34 H14 -0.2953 -1.1031 -5.8488 H 1 noname 0.0626 35 H15 -0.3712 -0.9220 -3.3851 H 1 noname 0.0646 36 H16 4.7075 -1.3157 0.5708 H 1 noname 0.0239 37 H17 4.1563 -0.9539 -1.0826 H 1 noname 0.0239 38 H18 5.5278 -0.0586 -0.3858 H 1 noname 0.0239 39 H19 2.3957 3.3266 -0.8441 H 1 noname 0.1191 40 H20 1.6266 2.1479 0.0528 H 1 noname 0.1191 41 H21 5.8952 1.7818 0.7803 H 1 noname 0.1271 42 H22 5.7719 2.0860 2.4280 H 1 noname 0.1271 @BOND 1 1 20 2 2 2 10 1 3 2 11 1 4 2 33 1 5 3 10 2 6 3 13 1 7 8 4 1 8 4 39 1 9 4 40 1 10 5 20 1 11 5 41 1 12 5 42 1 13 6 7 1 14 6 14 1 15 6 15 1 16 6 16 1 17 7 12 2 18 7 17 1 19 8 9 1 20 8 10 1 21 8 21 1 22 9 19 1 23 9 20 1 24 9 22 1 25 11 12 1 26 11 13 2 27 12 23 1 28 13 18 1 29 14 24 1 30 14 31 1 31 14 32 1 32 15 25 1 33 15 26 1 34 15 27 1 35 16 28 1 36 16 29 1 37 16 30 1 38 17 18 2 39 17 34 1 40 18 35 1 41 19 36 1 42 19 37 1 43 19 38 1 @SUBSTRUCTURE 1 noname 1