@MOLECULE DB01586 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 4.0132 -0.1271 -4.0530 O.2 1 noname -0.2559 2 C1 3.5281 -1.0056 -3.3079 C.2 1 noname 0.1348 3 O2 2.4228 -1.6799 -3.6901 O.3 1 noname -0.2189 4 C2 4.1570 -1.3027 -2.0241 C.3 1 noname 0.0337 5 C3 3.1576 -1.0445 -0.8948 C.3 1 noname -0.0411 6 C4 3.8166 -1.3558 0.4505 C.3 1 noname -0.0404 7 C5 2.8069 -1.0949 1.5914 C.3 1 noname -0.0331 8 C6 5.0414 -0.4582 0.6382 C.3 1 noname -0.0622 9 C7 3.2140 -1.3310 3.0718 C.3 1 noname -0.0262 10 C8 1.4647 -1.8222 1.3602 C.3 1 noname -0.0493 11 C9 1.7758 -1.1327 3.6436 C.3 1 noname -0.0301 12 C10 4.0755 -0.1544 3.6202 C.3 1 noname -0.0470 13 C11 3.9196 -2.7207 3.3766 C.3 1 noname -0.0591 14 C12 0.8315 -1.9534 2.7510 C.3 1 noname -0.0492 15 C13 1.7046 -1.3174 5.1857 C.3 1 noname -0.0085 16 C14 4.1418 -0.0750 5.1614 C.3 1 noname -0.0490 17 C15 0.3386 -1.1002 5.9087 C.3 1 noname 0.0578 18 C16 2.8214 -0.4600 5.9640 C.3 1 noname -0.0301 19 O3 -0.7348 -1.8212 5.3137 O.3 1 noname -0.3927 20 C17 0.4065 -1.6492 7.3616 C.3 1 noname -0.0232 21 C18 3.0441 -1.1086 7.4165 C.3 1 noname -0.0262 22 C19 1.6491 -1.2429 8.2032 C.3 1 noname -0.0308 23 C20 4.1596 -0.3321 8.2572 C.3 1 noname -0.0448 24 C21 3.6640 -2.5334 7.3371 C.3 1 noname -0.0591 25 C22 1.3362 -0.0035 9.0951 C.3 1 noname -0.0235 26 C23 3.9127 -0.1825 9.7947 C.3 1 noname -0.0264 27 C24 2.4552 0.2368 10.1521 C.3 1 noname 0.0544 28 O4 2.4399 1.5979 10.5566 O.3 1 noname -0.3930 29 H1 1.9420 -1.9731 -2.9126 H 1 noname 0.2213 30 H2 4.3719 -2.3712 -2.0357 H 1 noname 0.0372 31 H3 4.9697 -0.5845 -1.9152 H 1 noname 0.0372 32 H4 2.9449 0.0245 -0.9011 H 1 noname 0.0275 33 H5 2.3471 -1.7622 -1.0217 H 1 noname 0.0275 34 H6 4.1317 -2.3991 0.4622 H 1 noname 0.0303 35 H7 2.7409 -0.0111 1.4957 H 1 noname 0.0311 36 H8 5.2305 -0.3196 1.7027 H 1 noname 0.0233 37 H9 5.9091 -0.9256 0.1728 H 1 noname 0.0233 38 H10 4.8570 0.5101 0.1728 H 1 noname 0.0233 39 H11 0.8273 -1.1644 0.7694 H 1 noname 0.0270 40 H12 1.6883 -2.8280 1.0045 H 1 noname 0.0270 41 H13 1.4155 -0.1061 3.5772 H 1 noname 0.0312 42 H14 5.0960 -0.3548 3.2939 H 1 noname 0.0272 43 H15 3.5709 0.7580 3.3022 H 1 noname 0.0272 44 H16 3.9917 -2.8628 4.4549 H 1 noname 0.0236 45 H17 3.3321 -3.5295 2.9420 H 1 noname 0.0236 46 H18 4.9192 -2.7236 2.9420 H 1 noname 0.0236 47 H19 -0.1365 -1.4527 2.7305 H 1 noname 0.0270 48 H20 0.8985 -2.9977 3.0561 H 1 noname 0.0270 49 H21 1.8569 -2.3962 5.2206 H 1 noname 0.0335 50 H22 4.8863 -0.8203 5.4413 H 1 noname 0.0270 51 H23 4.3200 0.9794 5.3729 H 1 noname 0.0270 52 H24 0.0828 -0.0449 5.8128 H 1 noname 0.0603 53 H25 2.4363 0.5530 6.0802 H 1 noname 0.0312 54 H26 -1.2902 -2.1943 6.0023 H 1 noname 0.2104 55 H27 -0.4453 -1.2042 7.8758 H 1 noname 0.0296 56 H28 0.4742 -2.7319 7.2556 H 1 noname 0.0296 57 H29 1.7917 -2.1028 8.8577 H 1 noname 0.0310 58 H30 5.0611 -0.9400 8.1795 H 1 noname 0.0273 59 H31 4.1563 0.6889 7.8756 H 1 noname 0.0273 60 H32 3.8297 -2.9142 8.3449 H 1 noname 0.0236 61 H33 2.9822 -3.1971 6.8054 H 1 noname 0.0236 62 H34 4.6144 -2.4870 6.8054 H 1 noname 0.0236 63 H35 1.3491 0.8622 8.4329 H 1 noname 0.0296 64 H36 0.4334 -0.2482 9.6547 H 1 noname 0.0296 65 H37 4.0485 -1.1775 10.2187 H 1 noname 0.0293 66 H38 4.5478 0.6407 10.1219 H 1 noname 0.0293 67 H39 2.1780 -0.3646 11.0179 H 1 noname 0.0600 68 H40 2.4394 1.6468 11.5153 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 1 7 6 8 1 8 7 9 1 9 7 10 1 10 9 11 1 11 9 12 1 12 9 13 1 13 10 14 1 14 15 11 1 15 11 14 1 16 12 16 1 17 15 17 1 18 15 18 1 19 18 16 1 20 17 19 1 21 17 20 1 22 18 21 1 23 22 20 1 24 21 23 1 25 21 24 1 26 21 22 1 27 22 25 1 28 23 26 1 29 25 27 1 30 26 27 1 31 27 28 1 32 3 29 1 33 4 30 1 34 4 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 8 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 12 42 1 46 12 43 1 47 13 44 1 48 13 45 1 49 13 46 1 50 14 47 1 51 14 48 1 52 15 49 1 53 16 50 1 54 16 51 1 55 17 52 1 56 18 53 1 57 19 54 1 58 20 55 1 59 20 56 1 60 22 57 1 61 23 58 1 62 23 59 1 63 24 60 1 64 24 61 1 65 24 62 1 66 25 63 1 67 25 64 1 68 26 65 1 69 26 66 1 70 27 67 1 71 28 68 1 @SUBSTRUCTURE 1 noname 1