@MOLECULE DB00896 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 1.4386 2.5530 2.3093 O.2 1 noname -0.3034 2 C1 1.5933 1.7119 1.3941 C.2 1 noname 0.0640 3 C2 1.3584 2.1149 0.0933 C.2 1 noname 0.0214 4 C3 2.0058 0.4094 1.6563 C.2 1 noname 0.0163 5 C4 1.4935 1.2727 -0.9431 C.2 1 noname -0.0294 6 C5 2.1688 -0.4768 0.6567 C.2 1 noname -0.0395 7 C6 1.9471 -0.1526 -0.7601 C.3 1 noname 0.0127 8 C7 1.3345 1.8469 -2.2654 C.3 1 noname -0.0304 9 C8 3.3129 -0.3697 -1.5195 C.3 1 noname 0.0005 10 C9 0.8604 -1.1534 -1.2156 C.3 1 noname -0.0519 11 C10 2.7264 1.8114 -2.9530 C.3 1 noname -0.0460 12 C11 4.0585 -1.7568 -1.5031 C.3 1 noname 0.0589 13 C12 3.6465 0.5588 -2.7487 C.3 1 noname -0.0313 14 O2 3.5894 -2.5772 -2.5712 O.3 1 noname -0.3926 15 C13 5.6029 -1.5798 -1.6128 C.3 1 noname -0.0200 16 C14 5.1076 0.9083 -2.3410 C.3 1 noname -0.0314 17 C15 6.1476 -0.2532 -2.2601 C.3 1 noname -0.0144 18 C16 5.8213 2.2207 -2.6555 C.3 1 noname -0.0460 19 C17 7.3126 0.4632 -1.4501 C.3 1 noname 0.0344 20 C18 6.4754 -0.6918 -3.7245 C.3 1 noname -0.0583 21 C19 7.2428 1.9235 -2.0986 C.3 1 noname -0.0311 22 C20 8.7130 -0.1482 -1.4977 C.2 1 noname 0.1372 23 C21 7.0337 0.4827 0.1195 C.3 1 noname -0.0519 24 C22 7.6731 3.2043 -1.3246 C.3 1 noname -0.0615 25 O3 9.7303 0.5230 -1.1498 O.2 1 noname -0.2971 26 C23 9.0028 -1.6131 -1.6356 C.3 1 noname 0.0038 27 C24 9.4957 -2.1214 -3.0238 C.3 1 noname -0.0584 28 H1 1.0542 3.1387 -0.1241 H 1 noname 0.0663 29 H2 2.2070 0.0738 2.6737 H 1 noname 0.0660 30 H3 2.4823 -1.4637 0.9969 H 1 noname 0.0586 31 H4 0.6667 1.1774 -2.8076 H 1 noname 0.0313 32 H5 1.0543 2.8889 -2.1112 H 1 noname 0.0313 33 H6 3.8443 0.0780 -0.6797 H 1 noname 0.0344 34 H7 0.3823 -1.5937 -0.3406 H 1 noname 0.0242 35 H8 0.1135 -0.6314 -1.8137 H 1 noname 0.0242 36 H9 1.3193 -1.9407 -1.8137 H 1 noname 0.0242 37 H10 2.5035 1.8238 -4.0199 H 1 noname 0.0273 38 H11 3.2746 2.6380 -2.5011 H 1 noname 0.0273 39 H12 3.8097 -2.3179 -0.6023 H 1 noname 0.0603 40 H13 3.5047 0.0990 -3.7267 H 1 noname 0.0310 41 H14 3.6935 -3.5017 -2.3342 H 1 noname 0.2104 42 H15 5.9537 -1.5581 -0.5810 H 1 noname 0.0299 43 H16 5.9268 -2.3770 -2.2819 H 1 noname 0.0299 44 H17 4.6722 1.2041 -1.3866 H 1 noname 0.0311 45 H18 5.8827 2.3259 -3.7386 H 1 noname 0.0273 46 H19 5.3667 3.0096 -2.0562 H 1 noname 0.0273 47 H20 6.4886 -1.7801 -3.7835 H 1 noname 0.0236 48 H21 5.7145 -0.3005 -4.3998 H 1 noname 0.0236 49 H22 7.4515 -0.3005 -4.0111 H 1 noname 0.0236 50 H23 8.0337 1.8223 -2.8418 H 1 noname 0.0310 51 H24 6.9679 -0.5405 0.4896 H 1 noname 0.0241 52 H25 7.8475 1.0009 0.6267 H 1 noname 0.0241 53 H26 6.0950 1.0009 0.3153 H 1 noname 0.0241 54 H27 7.6108 3.0189 -0.2522 H 1 noname 0.0233 55 H28 8.6984 3.4619 -1.5898 H 1 noname 0.0233 56 H29 7.0111 4.0287 -1.5898 H 1 noname 0.0233 57 H30 9.8271 -1.7893 -0.9446 H 1 noname 0.0343 58 H31 8.0390 -2.0937 -1.4680 H 1 noname 0.0343 59 H32 9.4985 -3.2113 -3.0316 H 1 noname 0.0235 60 H33 8.8280 -1.7541 -3.8032 H 1 noname 0.0235 61 H34 10.5054 -1.7541 -3.2076 H 1 noname 0.0235 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 2 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 13 11 1 15 12 14 1 16 12 15 1 17 13 16 1 18 15 17 1 19 16 18 1 20 16 17 1 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 1 25 19 23 1 26 19 21 1 27 21 24 1 28 22 25 2 29 22 26 1 30 26 27 1 31 3 28 1 32 4 29 1 33 6 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 13 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 18 45 1 49 18 46 1 50 20 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 23 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 24 56 1 60 26 57 1 61 26 58 1 62 27 59 1 63 27 60 1 64 27 61 1 @SUBSTRUCTURE 1 noname 1