@MOLECULE DB02691 75 78 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4761 7.1266 9.3123 O.2 1 noname -0.4765 2 C1 0.4946 7.2455 8.5337 C.2 1 noname -0.0642 3 O2 1.7189 7.5388 9.0212 O.3 1 noname -0.4765 4 C2 0.3043 7.0671 7.0972 C.3 1 noname 0.0413 5 N1 0.6636 8.2531 6.4246 N.3 1 noname -0.0810 6 C3 0.5694 8.3212 5.0897 C.2 1 noname 0.0369 7 O3 -0.2971 7.6494 4.4892 O.2 1 noname -0.2970 8 C4 1.4787 9.1799 4.3365 C.3 1 noname 0.0214 9 C5 1.7119 8.5820 2.9476 C.3 1 noname -0.0421 10 C6 2.6648 9.4819 2.1584 C.3 1 noname -0.0403 11 C7 2.9001 8.8784 0.7567 C.3 1 noname -0.0306 12 C8 3.9993 9.5859 2.8995 C.3 1 noname -0.0622 13 C9 3.8396 9.6076 -0.2524 C.3 1 noname -0.0002 14 C10 1.5890 8.5381 0.0143 C.3 1 noname -0.0492 15 C11 5.3726 9.4208 0.0595 C.3 1 noname 0.0603 16 C12 3.4921 8.6770 -1.4609 C.3 1 noname -0.0277 17 C13 3.5100 11.1481 -0.4523 C.3 1 noname -0.0566 18 C14 1.9603 8.4995 -1.4804 C.3 1 noname -0.0491 19 O4 5.7344 8.0789 0.4279 O.3 1 noname -0.3924 20 C15 6.2703 9.8086 -1.1389 C.3 1 noname -0.0227 21 C16 4.2371 9.0705 -2.7598 C.3 1 noname -0.0083 22 C17 5.7970 9.2932 -2.5573 C.3 1 noname -0.0277 23 C18 3.9654 8.1812 -3.9990 C.3 1 noname 0.0578 24 C19 6.4008 10.0865 -3.8119 C.3 1 noname -0.0261 25 O5 4.4829 6.8624 -3.9062 O.3 1 noname -0.3927 26 C20 4.5344 8.8278 -5.2838 C.3 1 noname -0.0232 27 C21 5.9986 9.4061 -5.2090 C.3 1 noname -0.0308 28 C22 7.9534 10.3257 -3.6713 C.3 1 noname -0.0448 29 C23 5.8578 11.5471 -3.8595 C.3 1 noname -0.0591 30 C24 7.0416 8.3460 -5.6592 C.3 1 noname -0.0235 31 C25 8.8115 10.2512 -4.9633 C.3 1 noname -0.0264 32 C26 8.4420 9.0302 -5.8555 C.3 1 noname 0.0544 33 O6 9.4650 8.0497 -5.7631 O.3 1 noname -0.3930 34 H1 1.0107 6.3052 6.7674 H 1 noname 0.0418 35 H2 -0.7634 6.9317 6.9246 H 1 noname 0.0418 36 H3 0.9964 9.0735 6.9107 H 1 noname 0.1305 37 H4 0.9556 10.1269 4.2036 H 1 noname 0.0361 38 H5 2.4285 9.1522 4.8706 H 1 noname 0.0361 39 H6 2.2263 7.6325 3.0961 H 1 noname 0.0274 40 H7 0.7534 8.6073 2.4292 H 1 noname 0.0274 41 H8 2.2267 10.4758 2.0670 H 1 noname 0.0303 42 H9 3.4448 7.9880 1.0706 H 1 noname 0.0312 43 H10 3.8199 9.5719 3.9745 H 1 noname 0.0233 44 H11 4.6334 8.7426 2.6259 H 1 noname 0.0233 45 H12 4.4952 10.5172 2.6259 H 1 noname 0.0233 46 H13 1.2956 7.5298 0.3067 H 1 noname 0.0270 47 H14 0.9003 9.3702 0.1611 H 1 noname 0.0270 48 H15 5.5852 10.0170 0.9469 H 1 noname 0.0606 49 H16 3.8807 7.6633 -1.3636 H 1 noname 0.0313 50 H17 3.4075 11.6271 0.5215 H 1 noname 0.0237 51 H18 4.3184 11.6235 -1.0078 H 1 noname 0.0237 52 H19 2.5778 11.2511 -1.0078 H 1 noname 0.0237 53 H20 1.7388 7.5018 -1.8593 H 1 noname 0.0270 54 H21 1.5231 9.3746 -1.9612 H 1 noname 0.0270 55 H22 5.7545 8.0041 1.3848 H 1 noname 0.2104 56 H23 6.2198 10.8964 -1.1864 H 1 noname 0.0296 57 H24 7.2230 9.3151 -0.9466 H 1 noname 0.0296 58 H25 3.7516 10.0179 -2.9941 H 1 noname 0.0335 59 H26 6.2396 8.2978 -2.5217 H 1 noname 0.0313 60 H27 2.8897 8.0090 -4.0363 H 1 noname 0.0603 61 H28 4.5779 6.6202 -2.9822 H 1 noname 0.2104 62 H29 4.5792 8.0138 -6.0074 H 1 noname 0.0296 63 H30 3.8907 9.6876 -5.4698 H 1 noname 0.0296 64 H31 6.0147 10.2121 -5.9427 H 1 noname 0.0310 65 H32 8.0568 11.3556 -3.3297 H 1 noname 0.0273 66 H33 8.3165 9.5066 -3.0506 H 1 noname 0.0273 67 H34 5.7203 11.9169 -2.8435 H 1 noname 0.0236 68 H35 6.5710 12.1828 -4.3843 H 1 noname 0.0236 69 H36 4.9026 11.5626 -4.3843 H 1 noname 0.0236 70 H37 7.1454 7.6425 -4.8330 H 1 noname 0.0296 71 H38 6.7213 7.9922 -6.6392 H 1 noname 0.0296 72 H39 8.5600 11.1387 -5.5442 H 1 noname 0.0293 73 H40 9.8379 10.0876 -4.6349 H 1 noname 0.0293 74 H41 8.4489 9.4135 -6.8758 H 1 noname 0.0600 75 H42 9.6530 7.8695 -4.8391 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 10 12 1 12 11 13 1 13 11 14 1 14 13 15 1 15 13 16 1 16 13 17 1 17 14 18 1 18 15 19 1 19 15 20 1 20 21 16 1 21 16 18 1 22 22 20 1 23 21 23 1 24 21 22 1 25 22 24 1 26 23 25 1 27 23 26 1 28 24 27 1 29 24 28 1 30 24 29 1 31 26 27 1 32 27 30 1 33 28 31 1 34 30 32 1 35 31 32 1 36 32 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 8 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 10 41 1 45 11 42 1 46 12 43 1 47 12 44 1 48 12 45 1 49 14 46 1 50 14 47 1 51 15 48 1 52 16 49 1 53 17 50 1 54 17 51 1 55 17 52 1 56 18 53 1 57 18 54 1 58 19 55 1 59 20 56 1 60 20 57 1 61 21 58 1 62 22 59 1 63 23 60 1 64 25 61 1 65 26 62 1 66 26 63 1 67 27 64 1 68 28 65 1 69 28 66 1 70 29 67 1 71 29 68 1 72 29 69 1 73 30 70 1 74 30 71 1 75 31 72 1 76 31 73 1 77 32 74 1 78 33 75 1 @SUBSTRUCTURE 1 noname 1