@MOLECULE 90479088 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8405 2.1867 2.4042 O.3 1 noname -0.3866 2 O2 -5.0470 0.5291 5.6591 O.3 1 noname -0.2772 3 N1 -0.5624 1.6069 -0.2295 N.3 1 noname -0.2968 4 N2 -4.5536 -1.5841 0.5341 N.2 1 noname -0.2489 5 C1 1.2862 3.0930 0.8032 C.3 1 noname -0.0311 6 C2 -0.1663 1.0614 1.1410 C.3 1 noname 0.0402 7 C3 0.9410 1.9445 1.8095 C.3 1 noname -0.0312 8 C4 1.7513 2.5081 -0.5980 C.3 1 noname -0.0078 9 C5 -0.0536 3.9068 0.6125 C.3 1 noname -0.0369 10 C6 0.6140 1.5856 -1.1573 C.3 1 noname 0.0052 11 C7 -1.0662 3.0202 -0.1833 C.3 1 noname -0.0011 12 C8 -1.3978 0.8701 2.0768 C.3 1 noname 0.0953 13 C9 3.0471 1.7947 -0.6388 C.2 1 noname -0.0924 14 C10 -2.4878 0.0095 1.5250 C.2 1 noname -0.0198 15 C11 4.1929 2.4099 -0.3099 C.2 1 noname -0.0973 16 C12 -3.6695 -0.1913 2.2955 C.2 1 noname 0.0116 17 C13 -2.3722 -0.6786 0.2865 C.2 1 noname -0.0214 18 C14 -4.6891 -1.0381 1.7716 C.2 1 noname 0.0247 19 C15 -3.8509 0.3282 3.6026 C.2 1 noname -0.0009 20 C16 -3.4368 -1.4379 -0.2235 C.2 1 noname -0.0104 21 C17 -5.8100 -1.3805 2.5692 C.2 1 noname -0.0024 22 C18 -4.9525 0.0140 4.3952 C.2 1 noname 0.0058 23 C19 -5.8957 -0.8861 3.8863 C.2 1 noname -0.0128 24 C20 -5.7969 1.7548 5.6153 C.3 1 noname 0.0423 25 H1 2.0311 3.7501 1.2497 H 1 noname 0.0310 26 H2 0.2809 0.0660 1.0263 H 1 noname 0.0497 27 H3 0.5719 2.3730 2.7488 H 1 noname 0.0286 28 H4 1.8021 1.3247 2.0824 H 1 noname 0.0286 29 H5 1.8228 3.3512 -1.2914 H 1 noname 0.0361 30 H6 -0.4872 4.1672 1.5884 H 1 noname 0.0282 31 H7 0.1120 4.8389 0.0682 H 1 noname 0.0282 32 H8 0.3039 1.9258 -2.1589 H 1 noname 0.0436 33 H9 0.9551 0.5521 -1.2479 H 1 noname 0.0436 34 H10 -2.0558 3.0556 0.2711 H 1 noname 0.0430 35 H11 -1.1699 3.4066 -1.2016 H 1 noname 0.0430 36 H12 -1.0454 0.4244 3.0133 H 1 noname 0.0668 37 H13 3.1143 0.8457 -0.9314 H 1 noname 0.0573 38 H14 -2.6690 2.1592 2.9333 H 1 noname 0.2109 39 H15 4.1780 3.3510 -0.0261 H 1 noname 0.0534 40 H16 5.0599 1.9239 -0.3481 H 1 noname 0.0534 41 H17 -1.5125 -0.6573 -0.2661 H 1 noname 0.0642 42 H18 -3.1834 0.8980 4.1275 H 1 noname 0.0657 43 H19 -3.3569 -1.8971 -1.1409 H 1 noname 0.0839 44 H20 -6.5468 -2.0022 2.2146 H 1 noname 0.0646 45 H21 -6.6661 -1.1663 4.4916 H 1 noname 0.0650 46 H22 -5.8748 2.1691 6.6204 H 1 noname 0.0535 47 H23 -6.7953 1.5561 5.2257 H 1 noname 0.0535 48 H24 -5.2891 2.4684 4.9665 H 1 noname 0.0535 @BOND 1 12 1 1 2 1 38 1 3 2 22 1 4 2 24 1 5 3 6 1 6 3 10 1 7 3 11 1 8 4 18 2 9 4 20 1 10 5 7 1 11 5 8 1 12 5 9 1 13 5 25 1 14 6 7 1 15 6 12 1 16 6 26 1 17 7 27 1 18 7 28 1 19 8 10 1 20 8 13 1 21 8 29 1 22 9 11 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 11 34 1 28 11 35 1 29 12 14 1 30 12 36 1 31 13 15 2 32 13 37 1 33 14 16 2 34 14 17 1 35 15 39 1 36 15 40 1 37 16 18 1 38 16 19 1 39 17 20 2 40 17 41 1 41 18 21 1 42 19 22 2 43 19 42 1 44 20 43 1 45 21 23 2 46 21 44 1 47 22 23 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 @SUBSTRUCTURE 1 noname 1