@MOLECULE DB06605 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 -4.6458 -0.7307 2.9225 O.2 1 noname -0.2666 2 C1 -5.5552 -0.0099 2.4578 C.2 1 noname 0.1060 3 N1 -6.9638 -0.3301 2.3568 N.3 1 noname -0.1278 4 C2 -5.4203 1.3572 1.8918 C.2 1 noname 0.0118 5 C3 -7.7867 -0.4400 3.5211 C.2 1 noname -0.0199 6 C4 -7.4315 -0.4544 0.9630 C.3 1 noname 0.0154 7 N2 -4.8473 2.5007 2.3618 N.3 1 noname 0.0642 8 C5 -6.0478 1.6150 0.6698 C.2 1 noname 0.0787 9 C6 -9.1612 -0.8687 3.3940 C.2 1 noname -0.0255 10 C7 -7.2562 -0.1645 4.8432 C.2 1 noname -0.0255 11 C8 -7.0180 0.7031 -0.0183 C.3 1 noname -0.0096 12 N3 -4.9870 3.3639 1.3858 N.2 1 noname -0.2205 13 C9 -4.2453 2.7757 3.6028 C.2 1 noname -0.0245 14 C10 -5.6934 2.9077 0.3272 C.2 1 noname 0.0820 15 C11 -9.9747 -1.0290 4.5391 C.2 1 noname -0.0263 16 C12 -8.0630 -0.3158 5.9882 C.2 1 noname -0.0263 17 C13 -3.6623 4.0793 3.8563 C.2 1 noname -0.0300 18 C14 -4.1903 1.7940 4.6644 C.2 1 noname -0.0300 19 C15 -5.9967 3.5876 -0.8466 C.2 1 noname 0.0473 20 C16 -9.4258 -0.7405 5.8404 C.2 1 noname -0.0193 21 C17 -3.0349 4.3883 5.1074 C.2 1 noname -0.0263 22 C18 -3.5742 2.0660 5.9227 C.2 1 noname -0.0263 23 O2 -5.6010 4.7622 -1.0086 O.2 1 noname -0.2845 24 N4 -6.7132 2.9838 -1.8046 N.3 1 noname -0.0769 25 N5 -10.2204 -0.8849 6.9707 N.3 1 noname -0.1328 26 C19 -3.0027 3.3672 6.1153 C.2 1 noname -0.0163 27 C20 -11.5683 -0.2837 7.0797 C.2 1 noname 0.1328 28 C21 -9.7159 -1.6551 8.1089 C.3 1 noname 0.0108 29 O3 -2.4089 3.6435 7.2958 O.3 1 noname -0.2807 30 O4 -11.9188 0.6568 6.3347 O.2 1 noname -0.2746 31 C22 -12.5446 -0.8686 8.1649 C.3 1 noname 0.0218 32 C23 -10.6985 -2.7724 8.5459 C.3 1 noname -0.0390 33 C24 -1.0331 3.2992 7.2256 C.3 1 noname 0.0423 34 C25 -12.1836 -2.2986 8.6929 C.3 1 noname -0.0437 35 H1 -6.9421 -1.3585 0.6008 H 1 noname 0.0443 36 H2 -8.5178 -0.4185 1.0456 H 1 noname 0.0443 37 H3 -9.5930 -1.0753 2.4147 H 1 noname 0.0640 38 H4 -6.2260 0.1644 4.9797 H 1 noname 0.0640 39 H5 -6.4708 0.2536 -0.8469 H 1 noname 0.0331 40 H6 -7.9066 1.3033 -0.2137 H 1 noname 0.0331 41 H7 -11.0039 -1.3680 4.4210 H 1 noname 0.0640 42 H8 -7.6401 -0.1080 6.9711 H 1 noname 0.0640 43 H9 -3.6967 4.8485 3.0848 H 1 noname 0.0644 44 H10 -4.6309 0.8091 4.5098 H 1 noname 0.0644 45 H11 -2.5957 5.3696 5.2868 H 1 noname 0.0650 46 H12 -3.5415 1.3092 6.7064 H 1 noname 0.0650 47 H13 -7.6836 2.7563 -1.6417 H 1 noname 0.1275 48 H14 -6.2828 2.7563 -2.6895 H 1 noname 0.1275 49 H15 -8.8133 -2.1443 7.7429 H 1 noname 0.0439 50 H16 -9.6539 -0.9408 8.9299 H 1 noname 0.0439 51 H17 -12.4519 -0.2091 9.0278 H 1 noname 0.0361 52 H18 -13.5065 -0.9789 7.6641 H 1 noname 0.0361 53 H19 -10.6950 -3.4993 7.7337 H 1 noname 0.0280 54 H20 -10.3786 -3.0694 9.5446 H 1 noname 0.0280 55 H21 -0.6317 3.1988 8.2340 H 1 noname 0.0535 56 H22 -0.9217 2.3539 6.6944 H 1 noname 0.0535 57 H23 -0.4896 4.0807 6.6944 H 1 noname 0.0535 58 H24 -12.3612 -2.2562 9.7674 H 1 noname 0.0272 59 H25 -12.7610 -2.9832 8.0716 H 1 noname 0.0272 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 1 14 8 11 1 15 9 15 1 16 10 16 2 17 12 14 2 18 13 17 2 19 13 18 1 20 14 19 1 21 15 20 2 22 16 20 1 23 17 21 1 24 18 22 2 25 19 23 2 26 19 24 1 27 20 25 1 28 21 26 2 29 22 26 1 30 25 27 1 31 25 28 1 32 26 29 1 33 27 30 2 34 27 31 1 35 28 32 1 36 29 33 1 37 31 34 1 38 32 34 1 39 6 35 1 40 6 36 1 41 9 37 1 42 10 38 1 43 11 39 1 44 11 40 1 45 15 41 1 46 16 42 1 47 17 43 1 48 18 44 1 49 21 45 1 50 22 46 1 51 24 47 1 52 24 48 1 53 28 49 1 54 28 50 1 55 31 51 1 56 31 52 1 57 32 53 1 58 32 54 1 59 33 55 1 60 33 56 1 61 33 57 1 62 34 58 1 63 34 59 1 @SUBSTRUCTURE 1 noname 1