@MOLECULE DB01036 55 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.0155 -3.0536 -0.1921 O.3 1 noname -0.2865 2 C1 -0.0904 -1.7190 -0.0183 C.2 1 noname -0.0105 3 C2 1.0219 -0.9046 -0.1959 C.2 1 noname -0.0272 4 C3 -1.3117 -1.1594 0.3384 C.2 1 noname -0.0348 5 C4 0.9128 0.4695 -0.0169 C.2 1 noname -0.0553 6 C5 2.3048 -1.4924 -0.5705 C.3 1 noname 0.0502 7 C6 -1.4208 0.2147 0.5174 C.2 1 noname -0.0615 8 C7 -0.3085 1.0292 0.3397 C.2 1 noname -0.0708 9 C8 3.4415 -0.6396 -0.0036 C.2 1 noname -0.0530 10 C9 2.4116 -1.5405 -2.0258 C.3 1 noname -0.0293 11 C10 -0.4231 2.4725 0.5278 C.3 1 noname -0.0044 12 C11 4.3539 -1.1986 0.8836 C.2 1 noname -0.0579 13 C12 3.5618 0.6943 -0.3757 C.2 1 noname -0.0579 14 C13 3.7560 -2.1565 -2.4184 C.3 1 noname -0.0004 15 C14 5.3866 -0.4239 1.3986 C.2 1 noname -0.0614 16 C15 4.5946 1.4690 0.1393 C.2 1 noname -0.0614 17 N1 3.8630 -2.2046 -3.8757 N.3 1 noname -0.2984 18 C16 5.5070 0.9100 1.0265 C.2 1 noname -0.0644 19 C17 5.1476 -2.7933 -4.2508 C.3 1 noname 0.0042 20 C18 3.7716 -0.8493 -4.4161 C.3 1 noname 0.0042 21 C19 5.2432 -4.2117 -3.6853 C.3 1 noname -0.0498 22 C20 5.2596 -2.8437 -5.7759 C.3 1 noname -0.0498 23 C21 4.9083 0.0036 -3.8492 C.3 1 noname -0.0498 24 C22 2.4272 -0.2333 -4.0235 C.3 1 noname -0.0498 25 H1 0.0499 -3.4861 0.6642 H 1 noname 0.2182 26 H2 -2.1840 -1.7981 0.4777 H 1 noname 0.0650 27 H3 1.7851 1.1082 -0.1562 H 1 noname 0.0629 28 H4 2.3336 -2.5147 -0.1934 H 1 noname 0.0403 29 H5 -2.3786 0.6536 0.7971 H 1 noname 0.0626 30 H6 1.6278 -2.2194 -2.3617 H 1 noname 0.0289 31 H7 2.4145 -0.5032 -2.3606 H 1 noname 0.0289 32 H8 -0.4411 2.6997 1.5936 H 1 noname 0.0279 33 H9 0.4304 2.9680 0.0650 H 1 noname 0.0279 34 H10 -1.3440 2.8272 0.0650 H 1 noname 0.0279 35 H11 4.2595 -2.2446 1.1754 H 1 noname 0.0625 36 H12 2.8464 1.1327 -1.0714 H 1 noname 0.0625 37 H13 4.5395 -1.4774 -2.0822 H 1 noname 0.0431 38 H14 3.7528 -3.1937 -2.0832 H 1 noname 0.0431 39 H15 6.1021 -0.8623 2.0943 H 1 noname 0.0622 40 H16 4.6890 2.5150 -0.1525 H 1 noname 0.0622 41 H17 6.3168 1.5175 1.4304 H 1 noname 0.0622 42 H18 5.9257 -2.1573 -3.8286 H 1 noname 0.0461 43 H19 3.8556 -0.9312 -5.4998 H 1 noname 0.0461 44 H20 5.2404 -4.1695 -2.5961 H 1 noname 0.0246 45 H21 4.3907 -4.7979 -4.0284 H 1 noname 0.0246 46 H22 6.1667 -4.6781 -4.0284 H 1 noname 0.0246 47 H23 5.2837 -3.8827 -6.1043 H 1 noname 0.0246 48 H24 4.3998 -2.3421 -6.2201 H 1 noname 0.0246 49 H25 6.1750 -2.3421 -6.0898 H 1 noname 0.0246 50 H26 4.8737 -0.0224 -2.7600 H 1 noname 0.0246 51 H27 5.8647 -0.3916 -4.1918 H 1 noname 0.0246 52 H28 4.7965 1.0322 -4.1918 H 1 noname 0.0246 53 H29 2.3477 -0.1968 -2.9370 H 1 noname 0.0246 54 H30 2.3588 0.7770 -4.4269 H 1 noname 0.0246 55 H31 1.6174 -0.8411 -4.4269 H 1 noname 0.0246 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 6 10 1 10 7 8 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 1 15 12 15 1 16 13 16 2 17 14 17 1 18 15 18 2 19 16 18 1 20 17 19 1 21 17 20 1 22 19 21 1 23 19 22 1 24 20 23 1 25 20 24 1 26 1 25 1 27 4 26 1 28 5 27 1 29 6 28 1 30 7 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 13 36 1 38 14 37 1 39 14 38 1 40 15 39 1 41 16 40 1 42 18 41 1 43 19 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 48 22 47 1 49 22 48 1 50 22 49 1 51 23 50 1 52 23 51 1 53 23 52 1 54 24 53 1 55 24 54 1 56 24 55 1 @SUBSTRUCTURE 1 noname 1