@MOLECULE 91667751 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9641 -0.7446 0.0015 O.3 1 noname -0.2450 2 N1 -1.6200 -0.5238 -2.2898 N.2 1 noname -0.2293 3 C1 -0.6966 -1.4320 0.1609 C.3 1 noname 0.1095 4 C2 -0.5733 -2.4080 -1.1147 C.3 1 noname 0.0099 5 C3 -0.8074 -2.3834 1.4180 C.3 1 noname 0.0066 6 C4 -0.8743 -1.6894 -2.4516 C.3 1 noname 0.0472 7 C5 0.3290 -0.3164 0.3747 C.2 1 noname -0.0405 8 C6 0.7525 -3.1702 -1.3361 C.3 1 noname -0.0576 9 C7 -2.0876 -0.0845 -1.1731 C.2 1 noname 0.0256 10 C8 -1.3726 -1.9065 2.6931 C.2 1 noname -0.0536 11 C9 1.4627 -0.1017 -0.4737 C.2 1 noname -0.0477 12 C10 0.1632 0.6335 1.4405 C.2 1 noname -0.0477 13 C11 -2.7065 1.2007 -1.1834 C.3 1 noname 0.0089 14 C12 -2.7843 -1.7254 2.9167 C.2 1 noname -0.0564 15 C13 -0.4123 -1.6087 3.7213 C.2 1 noname -0.0564 16 C14 2.5275 0.7622 -0.0900 C.2 1 noname -0.0580 17 C15 1.1609 1.5810 1.7713 C.2 1 noname -0.0580 18 C16 2.3542 1.6021 1.0381 C.2 1 noname -0.0610 19 C17 -4.1387 1.0813 -0.6586 C.3 1 noname -0.0578 20 C18 -3.2372 -1.1684 4.1496 C.2 1 noname -0.0603 21 C19 -0.8668 -0.9917 4.9370 C.2 1 noname -0.0603 22 C20 -2.2755 -0.7950 5.1301 C.2 1 noname -0.0616 23 H1 -1.3737 -3.1552 -1.0500 H 1 noname 0.0352 24 H2 -1.2978 -3.3127 1.1282 H 1 noname 0.0349 25 H3 0.2388 -2.6153 1.6170 H 1 noname 0.0349 26 H4 -1.4037 -2.3697 -3.1187 H 1 noname 0.0519 27 H5 0.0592 -1.3967 -2.9322 H 1 noname 0.0519 28 H6 0.6740 -3.7824 -2.2345 H 1 noname 0.0235 29 H7 0.9515 -3.8102 -0.4765 H 1 noname 0.0235 30 H8 1.5672 -2.4556 -1.4534 H 1 noname 0.0235 31 H9 1.5587 -0.5551 -1.3719 H 1 noname 0.0626 32 H10 -0.6799 0.6507 2.0163 H 1 noname 0.0626 33 H11 -2.7239 1.5874 -2.2023 H 1 noname 0.0350 34 H12 -2.1416 1.8811 -0.5461 H 1 noname 0.0350 35 H13 -3.4561 -1.9939 2.1977 H 1 noname 0.0625 36 H14 0.5744 -1.8314 3.5899 H 1 noname 0.0625 37 H15 3.4000 0.7762 -0.6180 H 1 noname 0.0622 38 H16 1.0128 2.2409 2.5348 H 1 noname 0.0622 39 H17 3.1075 2.2296 1.3196 H 1 noname 0.0622 40 H18 -4.6116 2.0633 -0.6665 H 1 noname 0.0235 41 H19 -4.7036 0.4009 -1.2959 H 1 noname 0.0235 42 H20 -4.1213 0.6945 0.3603 H 1 noname 0.0235 43 H21 -4.2337 -1.0398 4.3254 H 1 noname 0.0622 44 H22 -0.1996 -0.6985 5.6506 H 1 noname 0.0622 45 H23 -2.5987 -0.3728 6.0005 H 1 noname 0.0622 @BOND 1 1 3 1 2 1 9 1 3 2 6 1 4 2 9 2 5 3 4 1 6 3 5 1 7 3 7 1 8 4 6 1 9 4 8 1 10 4 23 1 11 5 10 1 12 5 24 1 13 5 25 1 14 6 26 1 15 6 27 1 16 7 11 2 17 7 12 1 18 8 28 1 19 8 29 1 20 8 30 1 21 9 13 1 22 10 14 2 23 10 15 1 24 11 16 1 25 11 31 1 26 12 17 2 27 12 32 1 28 13 19 1 29 13 33 1 30 13 34 1 31 14 20 1 32 14 35 1 33 15 21 2 34 15 36 1 35 16 18 2 36 16 37 1 37 17 18 1 38 17 38 1 39 18 39 1 40 19 40 1 41 19 41 1 42 19 42 1 43 20 22 2 44 20 43 1 45 21 22 1 46 21 44 1 47 22 45 1 @SUBSTRUCTURE 1 noname 1