@MOLECULE 91810608 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 3.0863 2.0452 0.7359 O.3 1 noname -0.2670 2 O2 1.4958 4.2737 0.8452 O.3 1 noname -0.2673 3 N1 -3.6966 -0.4111 3.4934 N.3 1 noname -0.3304 4 N2 -2.6991 -0.3508 -1.9688 N.1 1 noname -0.1920 5 C1 -0.7301 -0.6880 -0.4491 C.3 1 noname 0.0846 6 C2 0.3186 -1.5485 -1.1565 C.3 1 noname -0.0242 7 C3 -1.1879 -1.3909 0.8304 C.3 1 noname -0.0288 8 C4 -0.1487 0.6079 -0.1111 C.2 1 noname -0.0485 9 C5 -2.2366 -0.5304 1.5379 C.3 1 noname -0.0390 10 C6 0.7764 -0.8455 -2.4360 C.3 1 noname -0.0609 11 C7 -0.2906 -2.9065 -1.5108 C.3 1 noname -0.0609 12 C8 -1.7986 -0.5050 -1.2737 C.1 1 noname 0.0689 13 C9 1.2116 0.7112 0.1553 C.2 1 noname -0.0126 14 C10 -2.6944 -1.2334 2.8174 C.3 1 noname -0.0076 15 C11 -0.9556 1.7384 -0.0556 C.2 1 noname -0.0536 16 C12 1.7651 1.9449 0.4772 C.2 1 noname 0.0278 17 C13 -0.4021 2.9722 0.2662 C.2 1 noname -0.0196 18 C14 0.9583 3.0754 0.5326 C.2 1 noname 0.0255 19 C15 3.7859 2.3127 -0.4705 C.3 1 noname 0.0424 20 C16 1.4479 4.4615 2.2519 C.3 1 noname 0.0424 21 H1 1.1737 -1.6949 -0.4966 H 1 noname 0.0316 22 H2 -1.6219 -2.3584 0.5781 H 1 noname 0.0287 23 H3 -0.3328 -1.5374 1.4904 H 1 noname 0.0287 24 H4 -3.0917 -0.3840 0.8779 H 1 noname 0.0280 25 H5 -1.8026 0.4371 1.7902 H 1 noname 0.0280 26 H6 1.5236 -1.4586 -2.9400 H 1 noname 0.0234 27 H7 -0.0787 -0.6991 -3.0960 H 1 noname 0.0234 28 H8 0.4565 -3.5196 -2.0147 H 1 noname 0.0234 29 H9 -1.1457 -2.7601 -2.1707 H 1 noname 0.0234 30 H10 -0.6167 -3.4074 -0.5992 H 1 noname 0.0234 31 H11 1.2105 0.1219 -2.1837 H 1 noname 0.0234 32 H12 1.8036 -0.1184 0.1146 H 1 noname 0.0654 33 H13 -3.1285 -2.2008 2.5650 H 1 noname 0.0425 34 H14 -1.8393 -1.3798 3.4773 H 1 noname 0.0425 35 H15 -1.9538 1.6627 -0.2511 H 1 noname 0.0627 36 H16 -0.9941 3.8018 0.3069 H 1 noname 0.0651 37 H17 -4.0023 -0.8806 4.3480 H 1 noname 0.1184 38 H18 -4.4983 -0.2738 2.8746 H 1 noname 0.1184 39 H19 4.8526 2.3936 -0.2616 H 1 noname 0.0535 40 H20 3.4274 3.2488 -0.8985 H 1 noname 0.0535 41 H21 3.6147 1.5009 -1.1775 H 1 noname 0.0535 42 H22 1.8820 5.4290 2.5043 H 1 noname 0.0535 43 H23 0.4114 4.4296 2.5876 H 1 noname 0.0535 44 H24 2.0137 3.6701 2.7436 H 1 noname 0.0535 @BOND 1 1 16 1 2 1 19 1 3 2 18 1 4 2 20 1 5 3 14 1 6 3 37 1 7 3 38 1 8 4 12 3 9 5 6 1 10 5 7 1 11 5 8 1 12 5 12 1 13 6 10 1 14 6 11 1 15 6 21 1 16 7 9 1 17 7 22 1 18 7 23 1 19 8 13 2 20 8 15 1 21 9 14 1 22 9 24 1 23 9 25 1 24 10 26 1 25 10 27 1 26 10 31 1 27 11 28 1 28 11 29 1 29 11 30 1 30 13 16 1 31 13 32 1 32 14 33 1 33 14 34 1 34 15 17 2 35 15 35 1 36 16 18 2 37 17 18 1 38 17 36 1 39 19 39 1 40 19 40 1 41 19 41 1 42 20 42 1 43 20 43 1 44 20 44 1 @SUBSTRUCTURE 1 noname 1