@MOLECULE 121225701 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.4227 -3.6409 3.5718 O.3 1 noname -0.2851 2 N1 3.0770 -0.6943 4.5024 N.3 1 noname -0.2962 3 C1 4.5327 -0.9064 4.8463 C.3 1 noname 0.0071 4 C2 5.2935 0.2169 5.6377 C.3 1 noname -0.0377 5 C3 2.4751 0.6418 4.8733 C.3 1 noname -0.0012 6 C4 4.7694 1.6603 5.3566 C.3 1 noname -0.0506 7 C5 3.4136 1.8559 4.6234 C.3 1 noname -0.0403 8 C6 2.7687 -1.1938 3.1299 C.3 1 noname 0.0263 9 C7 4.6953 -2.2424 5.5741 C.3 1 noname -0.0495 10 C8 1.3152 -1.3369 2.8725 C.2 1 noname -0.0297 11 C9 -0.8271 -0.2753 2.5314 C.2 1 noname -0.0700 12 C10 -1.4489 -1.4836 2.9026 C.2 1 noname -0.0501 13 C11 -1.7735 0.8034 2.3156 C.3 1 noname 0.0039 14 C12 -2.9024 -1.3623 2.8538 C.3 1 noname 0.0078 15 C13 -3.1253 0.1538 2.6799 C.3 1 noname -0.0451 16 C14 0.5909 -0.1881 2.4508 C.2 1 noname -0.0476 17 C15 0.6747 -2.5682 3.2370 C.2 1 noname -0.0028 18 C16 -0.7470 -2.6641 3.2472 C.2 1 noname -0.0351 19 H1 5.0242 -1.0570 3.8852 H 1 noname 0.0464 20 H2 5.2357 0.0111 6.7065 H 1 noname 0.0282 21 H3 6.3588 0.1646 5.4131 H 1 noname 0.0282 22 H4 1.5429 0.7847 4.3268 H 1 noname 0.0430 23 H5 2.3384 0.6229 5.9546 H 1 noname 0.0430 24 H6 4.7669 2.2330 6.2840 H 1 noname 0.0267 25 H7 5.4975 2.1436 4.7050 H 1 noname 0.0267 26 H8 2.9339 2.7661 4.9834 H 1 noname 0.0279 27 H9 3.5891 1.9147 3.5492 H 1 noname 0.0279 28 H10 3.2038 -0.5201 2.3917 H 1 noname 0.0482 29 H11 3.2648 -2.1625 3.0689 H 1 noname 0.0482 30 H12 5.7456 -2.3954 5.8223 H 1 noname 0.0246 31 H13 4.1035 -2.2319 6.4894 H 1 noname 0.0246 32 H14 4.3527 -3.0515 4.9291 H 1 noname 0.0246 33 H15 -1.7754 1.0795 1.2611 H 1 noname 0.0316 34 H16 -1.5300 1.7099 2.8697 H 1 noname 0.0316 35 H17 -3.3260 -1.6851 3.8048 H 1 noname 0.0316 36 H18 -3.2887 -1.9828 2.0451 H 1 noname 0.0316 37 H19 -3.8398 0.3259 1.8749 H 1 noname 0.0273 38 H20 -3.4504 0.5610 3.6373 H 1 noname 0.0273 39 H21 1.0609 0.6505 2.1100 H 1 noname 0.0629 40 H22 -1.2294 -3.5300 3.4879 H 1 noname 0.0653 41 H23 0.8347 -4.3934 3.7919 H 1 noname 0.2182 @BOND 1 1 17 1 2 1 41 1 3 2 3 1 4 2 5 1 5 2 8 1 6 3 4 1 7 3 9 1 8 3 19 1 9 4 6 1 10 4 20 1 11 4 21 1 12 5 7 1 13 5 22 1 14 5 23 1 15 6 7 1 16 6 24 1 17 6 25 1 18 7 26 1 19 7 27 1 20 8 10 1 21 8 28 1 22 8 29 1 23 9 30 1 24 9 31 1 25 9 32 1 26 10 16 1 27 10 17 2 28 11 12 1 29 11 13 1 30 11 16 2 31 12 14 1 32 12 18 2 33 13 15 1 34 13 33 1 35 13 34 1 36 14 15 1 37 14 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 17 18 1 43 18 40 1 @SUBSTRUCTURE 1 noname 1