@MOLECULE DB01199 86 92 1 SMALL USER_CHARGES @ATOM 1 O1 10.4030 8.9352 1.8394 O.3 1 noname -0.1890 2 C1 10.9216 7.7759 1.3095 C.2 1 noname 0.0245 3 C2 9.1611 8.8793 2.4727 C.2 1 noname 0.0281 4 C3 11.7202 6.8993 2.1061 C.2 1 noname 0.0327 5 C4 10.5439 7.4516 -0.0165 C.2 1 noname -0.0066 6 C5 8.4336 10.1070 2.5286 C.2 1 noname 0.0291 7 C6 8.6207 7.7362 3.1477 C.2 1 noname -0.0116 8 O2 12.1098 7.2837 3.3402 O.3 1 noname -0.2663 9 C7 12.1073 5.6260 1.6090 C.2 1 noname -0.0198 10 C8 10.8759 6.1619 -0.5065 C.2 1 noname -0.0495 11 O3 8.9211 11.1772 1.8657 O.3 1 noname -0.2755 12 C9 7.2155 10.2513 3.2536 C.2 1 noname -0.0216 13 C10 7.4200 7.8616 3.9193 C.2 1 noname -0.0542 14 C11 13.3563 7.9583 3.2543 C.3 1 noname 0.0424 15 C12 11.6756 5.2692 0.2966 C.2 1 noname -0.0438 16 C13 10.2752 5.6838 -1.8015 C.3 1 noname 0.0390 17 C14 6.7354 9.1095 3.9535 C.2 1 noname -0.0549 18 C15 6.8556 6.7599 4.7217 C.3 1 noname 0.0390 19 C16 12.0745 3.9148 -0.1918 C.3 1 noname 0.0160 20 N1 10.6623 4.2969 -2.2120 N.3 1 noname -0.2986 21 C17 8.7320 5.4982 -1.7123 C.3 1 noname 0.0158 22 C18 7.9169 5.9891 5.5426 C.3 1 noname 0.0339 23 C19 11.9577 3.7869 -1.7249 C.3 1 noname 0.0026 24 C20 10.6126 4.1882 -3.6691 C.3 1 noname -0.0127 25 C21 8.1987 5.0233 -0.4090 C.2 1 noname -0.0614 26 N2 7.9812 6.5844 6.9024 N.4 1 noname 0.0142 27 C22 7.8506 4.4838 5.5190 C.2 1 noname 0.0026 28 C23 8.6332 3.8057 0.2258 C.2 1 noname -0.0504 29 C24 7.1985 5.8884 0.1506 C.2 1 noname -0.0504 30 C25 9.0533 5.9993 7.7354 C.3 1 noname -0.0058 31 C26 8.1821 8.0284 6.7933 C.3 1 noname -0.0208 32 C27 6.6976 6.3022 7.5427 C.3 1 noname -0.0208 33 C28 7.3541 3.6934 4.4194 C.2 1 noname 0.0559 34 C29 8.4097 3.7976 6.6765 C.2 1 noname -0.0250 35 C30 8.1204 3.4797 1.5019 C.2 1 noname -0.0236 36 C31 6.6712 5.5298 1.4223 C.2 1 noname -0.0236 37 C32 8.8785 4.4733 7.9149 C.3 1 noname 0.0420 38 O4 6.6245 4.1945 3.3619 O.3 1 noname -0.1915 39 C33 7.4857 2.2715 4.4738 C.2 1 noname 0.0564 40 C34 8.5496 2.3897 6.6623 C.2 1 noname -0.0222 41 C35 7.1682 4.3744 2.1053 C.2 1 noname -0.0019 42 O5 7.0109 1.5306 3.4499 O.3 1 noname -0.2653 43 C36 8.0964 1.6189 5.5642 C.2 1 noname 0.0354 44 O6 8.2469 0.2773 5.5616 O.3 1 noname -0.2655 45 C37 9.4947 -0.0578 4.9724 C.3 1 noname 0.0424 46 H1 10.0144 8.1719 -0.6402 H 1 noname 0.0654 47 H2 9.1227 6.7714 3.0742 H 1 noname 0.0654 48 H3 12.7124 4.9486 2.2116 H 1 noname 0.0654 49 H4 9.2209 11.8353 2.4970 H 1 noname 0.2183 50 H5 6.6731 11.1966 3.2720 H 1 noname 0.0651 51 H6 13.7300 8.1605 4.2581 H 1 noname 0.0535 52 H7 14.0716 7.3334 2.7194 H 1 noname 0.0535 53 H8 13.2243 8.8988 2.7194 H 1 noname 0.0535 54 H9 10.6617 6.4452 -2.4790 H 1 noname 0.0521 55 H10 5.8160 9.1932 4.5329 H 1 noname 0.0626 56 H11 6.1927 7.2440 5.4388 H 1 noname 0.0390 57 H12 6.4505 6.0585 3.9923 H 1 noname 0.0390 58 H13 13.1322 3.8156 0.0521 H 1 noname 0.0329 59 H14 11.3491 3.2236 0.2374 H 1 noname 0.0329 60 H15 8.2983 6.4906 -1.8358 H 1 noname 0.0335 61 H16 8.4800 4.7023 -2.4131 H 1 noname 0.0335 62 H17 8.8910 6.1166 5.0703 H 1 noname 0.1038 63 H18 12.7118 4.4423 -2.1606 H 1 noname 0.0434 64 H19 11.9592 2.7226 -1.9598 H 1 noname 0.0434 65 H20 10.6029 3.1364 -3.9549 H 1 noname 0.0394 66 H21 9.7095 4.6736 -4.0391 H 1 noname 0.0394 67 H22 11.4885 4.6736 -4.0998 H 1 noname 0.0394 68 H23 9.3451 3.1356 -0.2561 H 1 noname 0.0626 69 H24 6.8533 6.7820 -0.3694 H 1 noname 0.0626 70 H25 9.9738 6.1517 7.1719 H 1 noname 0.0944 71 H26 8.9354 6.4527 8.7196 H 1 noname 0.0944 72 H27 8.2425 8.4632 7.7909 H 1 noname 0.0902 73 H28 9.1082 8.2267 6.2537 H 1 noname 0.0902 74 H29 7.3452 8.4718 6.2537 H 1 noname 0.0902 75 H30 6.8181 6.3287 8.6257 H 1 noname 0.0902 76 H31 5.9677 7.0530 7.2399 H 1 noname 0.0902 77 H32 6.3498 5.3145 7.2399 H 1 noname 0.0902 78 H33 8.4481 2.5692 2.0036 H 1 noname 0.0650 79 H34 5.8876 6.1392 1.8726 H 1 noname 0.0650 80 H35 9.8697 4.0635 8.1090 H 1 noname 0.0382 81 H36 8.0783 4.3312 8.6412 H 1 noname 0.0382 82 H37 9.0147 1.8902 7.5122 H 1 noname 0.0654 83 H38 7.1074 0.5984 3.6579 H 1 noname 0.2184 84 H39 10.2258 -0.2541 5.7567 H 1 noname 0.0535 85 H40 9.3773 -0.9477 4.3542 H 1 noname 0.0535 86 H41 9.8389 0.7713 4.3542 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 6 12 1 12 7 13 2 13 8 14 1 14 9 15 2 15 10 16 1 16 10 15 1 17 12 17 2 18 13 18 1 19 13 17 1 20 15 19 1 21 16 20 1 22 16 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 23 1 27 21 25 1 28 22 26 1 29 22 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 31 1 34 26 32 1 35 27 33 2 36 27 34 1 37 28 35 1 38 29 36 2 39 30 37 1 40 33 38 1 41 33 39 1 42 34 40 2 43 34 37 1 44 35 41 2 45 36 41 1 46 38 41 1 47 39 42 1 48 39 43 2 49 40 43 1 50 43 44 1 51 44 45 1 52 5 46 1 53 7 47 1 54 9 48 1 55 11 49 1 56 12 50 1 57 14 51 1 58 14 52 1 59 14 53 1 60 16 54 1 61 17 55 1 62 18 56 1 63 18 57 1 64 19 58 1 65 19 59 1 66 21 60 1 67 21 61 1 68 22 62 1 69 23 63 1 70 23 64 1 71 24 65 1 72 24 66 1 73 24 67 1 74 28 68 1 75 29 69 1 76 30 70 1 77 30 71 1 78 31 72 1 79 31 73 1 80 31 74 1 81 32 75 1 82 32 76 1 83 32 77 1 84 35 78 1 85 36 79 1 86 37 80 1 87 37 81 1 88 40 82 1 89 42 83 1 90 45 84 1 91 45 85 1 92 45 86 1 @SUBSTRUCTURE 1 noname 1