@MOLECULE DB06789 71 74 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2215 2.3845 -3.9436 O.2 1 noname -0.3012 2 C1 0.2679 2.2299 -2.8097 C.2 1 noname 0.0936 3 C2 0.6030 0.9639 -2.3813 C.2 1 noname 0.0227 4 C3 0.4383 3.4097 -1.9279 C.3 1 noname 0.0110 5 C4 0.4715 0.6250 -1.0847 C.2 1 noname -0.0341 6 C5 0.2123 3.0674 -0.4266 C.3 1 noname -0.0366 7 C6 -0.1673 1.5738 -0.1031 C.3 1 noname -0.0076 8 C7 1.0619 -0.6748 -0.7854 C.3 1 noname -0.0307 9 C8 0.3190 1.2770 1.3638 C.3 1 noname -0.0291 10 C9 -1.7169 1.4485 -0.2105 C.3 1 noname -0.0556 11 C10 0.5921 -1.2621 0.5596 C.3 1 noname -0.0461 12 C11 0.4732 -0.2491 1.7305 C.3 1 noname -0.0339 13 C12 -0.2533 2.1112 2.5664 C.3 1 noname -0.0487 14 C13 1.6233 -0.2129 2.7762 C.3 1 noname -0.0295 15 C14 0.7109 1.9731 3.7855 C.3 1 noname -0.0440 16 C15 1.2182 0.5161 4.1019 C.3 1 noname 0.0075 17 C16 2.4292 -1.4482 3.1778 C.3 1 noname -0.0463 18 C17 2.6311 0.4769 4.8354 C.3 1 noname 0.1411 19 C18 -0.0212 -0.1765 4.8333 C.3 1 noname -0.0561 20 C19 3.2721 -0.8726 4.3444 C.3 1 noname -0.0152 21 O2 3.5489 1.5343 4.4111 O.3 1 noname -0.1962 22 C20 2.4291 0.6470 6.3065 C.2 1 noname 0.1543 23 C21 4.8823 1.8101 4.6446 C.2 1 noname 0.1441 24 O3 2.1953 1.7893 6.7566 O.2 1 noname -0.2884 25 C22 2.3045 -0.4195 7.3111 C.3 1 noname -0.0026 26 O4 5.3333 2.8769 4.1272 O.2 1 noname -0.2531 27 C23 5.8483 0.9322 5.3220 C.3 1 noname 0.0337 28 C24 5.6212 0.7353 6.8315 C.3 1 noname -0.0439 29 C25 6.6979 -0.1962 7.3919 C.3 1 noname -0.0530 30 C26 6.4723 -0.3919 8.8924 C.3 1 noname -0.0561 31 C27 7.5490 -1.3234 9.4528 C.3 1 noname -0.0654 32 H1 0.9788 0.2171 -3.0806 H 1 noname 0.0659 33 H2 1.4837 3.6990 -2.0355 H 1 noname 0.0350 34 H3 -0.3515 4.1019 -2.2199 H 1 noname 0.0350 35 H4 1.1781 3.2335 0.0506 H 1 noname 0.0280 36 H5 -0.6523 3.6601 -0.1277 H 1 noname 0.0280 37 H6 0.6929 -1.3373 -1.5684 H 1 noname 0.0313 38 H7 2.1308 -0.4826 -0.6930 H 1 noname 0.0313 39 H8 1.3124 1.7112 1.2514 H 1 noname 0.0314 40 H9 -2.1488 1.4136 0.7897 H 1 noname 0.0239 41 H10 -2.1146 2.3093 -0.7481 H 1 noname 0.0239 42 H11 -1.9712 0.5351 -0.7481 H 1 noname 0.0239 43 H12 -0.4211 -1.6208 0.3784 H 1 noname 0.0273 44 H13 1.3732 -1.9622 0.8560 H 1 noname 0.0273 45 H14 -0.4359 -0.6970 2.1317 H 1 noname 0.0309 46 H15 -0.2320 3.1588 2.2661 H 1 noname 0.0270 47 H16 -1.1955 1.6465 2.8567 H 1 noname 0.0270 48 H17 2.3340 0.3016 2.1294 H 1 noname 0.0312 49 H18 1.6010 2.5394 3.5113 H 1 noname 0.0273 50 H19 0.1205 2.2716 4.6518 H 1 noname 0.0273 51 H20 1.7412 -2.1940 3.5759 H 1 noname 0.0271 52 H21 3.0968 -1.7062 2.3558 H 1 noname 0.0271 53 H22 0.1077 -0.1044 5.9133 H 1 noname 0.0237 54 H23 -0.9427 0.3281 4.5430 H 1 noname 0.0237 55 H24 -0.0745 -1.2257 4.5430 H 1 noname 0.0237 56 H25 3.1900 -1.5831 5.1669 H 1 noname 0.0301 57 H26 4.2505 -0.6293 3.9300 H 1 noname 0.0301 58 H27 2.3552 0.0143 8.3098 H 1 noname 0.0311 59 H28 1.3491 -0.9285 7.1842 H 1 noname 0.0311 60 H29 3.1170 -1.1350 7.1842 H 1 noname 0.0311 61 H30 5.7023 -0.0440 4.8596 H 1 noname 0.0372 62 H31 6.8040 1.4463 5.2197 H 1 noname 0.0372 63 H32 5.7711 1.7063 7.3034 H 1 noname 0.0272 64 H33 4.6694 0.2161 6.9433 H 1 noname 0.0272 65 H34 6.5488 -1.1682 6.9218 H 1 noname 0.0266 66 H35 7.6506 0.3220 7.2819 H 1 noname 0.0266 67 H36 6.6214 0.5801 9.3625 H 1 noname 0.0264 68 H37 5.5196 -0.9101 9.0024 H 1 noname 0.0264 69 H38 7.5200 -1.2983 10.5422 H 1 noname 0.0230 70 H39 7.3647 -2.3408 9.1078 H 1 noname 0.0230 71 H40 8.5292 -0.9946 9.1078 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 18 22 1 25 18 20 1 26 21 23 1 27 22 24 2 28 22 25 1 29 23 26 2 30 23 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 3 32 1 36 4 33 1 37 4 34 1 38 6 35 1 39 6 36 1 40 8 37 1 41 8 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 10 42 1 46 11 43 1 47 11 44 1 48 12 45 1 49 13 46 1 50 13 47 1 51 14 48 1 52 15 49 1 53 15 50 1 54 17 51 1 55 17 52 1 56 19 53 1 57 19 54 1 58 19 55 1 59 20 56 1 60 20 57 1 61 25 58 1 62 25 59 1 63 25 60 1 64 27 61 1 65 27 62 1 66 28 63 1 67 28 64 1 68 29 65 1 69 29 66 1 70 30 67 1 71 30 68 1 72 31 69 1 73 31 70 1 74 31 71 1 @SUBSTRUCTURE 1 noname 1