@MOLECULE 91810496 62 65 1 SMALL USER_CHARGES @ATOM 1 O1 3.1630 5.3502 1.8369 O.3 1 noname -0.1971 2 O2 1.6752 6.9215 0.1679 O.2 1 noname -0.2884 3 O3 5.0074 -3.3039 1.2461 O.3 1 noname -0.3848 4 O4 0.1030 -3.2023 1.5805 O.3 1 noname -0.3915 5 O5 3.7785 -4.2121 -1.5039 O.2 1 noname -0.2911 6 O6 5.1308 6.2302 2.4903 O.2 1 noname -0.2543 7 C1 1.5661 3.7711 0.6681 C.3 1 noname 0.0078 8 C2 1.8476 2.5910 1.6703 C.3 1 noname -0.0260 9 C3 1.7749 1.1738 0.9757 C.3 1 noname -0.0155 10 C4 3.0449 1.0247 0.0369 C.3 1 noname -0.0252 11 C5 1.7461 5.0311 1.6522 C.3 1 noname 0.1411 12 C6 2.5833 3.6323 -0.5214 C.3 1 noname -0.0440 13 C7 1.0190 2.9566 2.9152 C.3 1 noname -0.0460 14 C8 3.3933 -0.5119 -0.3606 C.3 1 noname -0.0007 15 C9 2.8365 2.1725 -1.0584 C.3 1 noname -0.0484 16 C10 1.2017 4.4797 3.0236 C.3 1 noname -0.0152 17 C11 0.1413 3.7534 -0.0248 C.3 1 noname -0.0561 18 C12 1.4780 0.0206 1.7790 C.2 1 noname -0.0567 19 C13 2.3785 -1.5243 0.1676 C.2 1 noname -0.0142 20 C14 4.7559 -1.1164 0.1742 C.3 1 noname -0.0097 21 C15 1.5909 -1.2307 1.3016 C.2 1 noname -0.0389 22 C16 1.1670 6.3516 1.1738 C.2 1 noname 0.1543 23 C17 3.6971 -0.5466 -1.9045 C.3 1 noname -0.0551 24 C18 4.8973 -2.6853 -0.0310 C.3 1 noname 0.1172 25 C19 2.4504 -2.8153 -0.2943 C.2 1 noname 0.0418 26 C20 3.6765 -3.2831 -0.6817 C.2 1 noname 0.1092 27 C21 1.0297 -2.2856 2.1863 C.3 1 noname 0.0682 28 C22 0.0319 7.1128 1.7568 C.3 1 noname -0.0026 29 C23 3.8836 6.2433 2.6056 C.2 1 noname 0.1425 30 C24 3.2824 7.2131 3.5292 C.3 1 noname 0.0221 31 H1 2.8778 2.6525 2.0573 H 1 noname 0.0315 32 H2 0.8701 1.1557 0.3616 H 1 noname 0.0352 33 H3 3.9266 1.3831 0.5828 H 1 noname 0.0318 34 H4 2.2686 4.2730 -1.3452 H 1 noname 0.0273 35 H5 3.5417 3.9616 -0.1202 H 1 noname 0.0273 36 H6 -0.0312 2.7287 2.7325 H 1 noname 0.0271 37 H7 1.3307 2.4211 3.8119 H 1 noname 0.0271 38 H8 2.0290 1.8884 -1.7332 H 1 noname 0.0270 39 H9 3.7097 2.1907 -1.7104 H 1 noname 0.0270 40 H10 0.2421 4.9457 3.2474 H 1 noname 0.0301 41 H11 1.9242 4.7387 3.7976 H 1 noname 0.0301 42 H12 0.0523 4.6090 -0.6944 H 1 noname 0.0237 43 H13 -0.6348 3.8073 0.7387 H 1 noname 0.0237 44 H14 0.0262 2.8319 -0.5955 H 1 noname 0.0237 45 H15 1.0884 0.1927 2.6873 H 1 noname 0.0582 46 H16 4.8697 -0.8766 1.2314 H 1 noname 0.0307 47 H17 5.6303 -0.6084 -0.2325 H 1 noname 0.0307 48 H18 3.9355 -1.5668 -2.2051 H 1 noname 0.0239 49 H19 2.8221 -0.2008 -2.4549 H 1 noname 0.0239 50 H20 4.5441 0.1038 -2.1229 H 1 noname 0.0239 51 H21 5.7953 -2.9316 -0.6006 H 1 noname 0.0687 52 H22 1.7180 -3.4801 -0.1872 H 1 noname 0.0664 53 H23 0.5652 -1.8212 3.0561 H 1 noname 0.0614 54 H24 1.8619 -2.9224 2.4866 H 1 noname 0.0614 55 H25 -0.8696 6.5009 1.7263 H 1 noname 0.0311 56 H26 0.2608 7.3715 2.7906 H 1 noname 0.0311 57 H27 -0.1281 8.0244 1.1811 H 1 noname 0.0311 58 H28 5.7973 -2.9562 1.7105 H 1 noname 0.2110 59 H29 3.6439 7.0245 4.5400 H 1 noname 0.0336 60 H30 2.1974 7.1120 3.5065 H 1 noname 0.0336 61 H31 3.5596 8.2229 3.2267 H 1 noname 0.0336 62 H32 -0.6672 -2.7060 1.2328 H 1 noname 0.2105 @BOND 1 11 1 1 2 1 29 1 3 2 22 2 4 24 3 1 5 3 58 1 6 4 27 1 7 4 62 1 8 5 26 2 9 6 29 2 10 7 8 1 11 7 11 1 12 7 12 1 13 7 17 1 14 8 9 1 15 8 13 1 16 8 31 1 17 9 10 1 18 9 18 1 19 9 32 1 20 10 14 1 21 10 15 1 22 10 33 1 23 11 16 1 24 11 22 1 25 12 15 1 26 12 34 1 27 12 35 1 28 13 16 1 29 13 36 1 30 13 37 1 31 14 19 1 32 14 20 1 33 14 23 1 34 15 38 1 35 15 39 1 36 16 40 1 37 16 41 1 38 17 42 1 39 17 43 1 40 17 44 1 41 18 21 2 42 18 45 1 43 19 21 1 44 19 25 2 45 20 24 1 46 20 46 1 47 20 47 1 48 21 27 1 49 22 28 1 50 23 48 1 51 23 49 1 52 23 50 1 53 24 26 1 54 24 51 1 55 25 26 1 56 25 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 28 57 1 62 29 30 1 63 30 59 1 64 30 60 1 65 30 61 1 @SUBSTRUCTURE 1 noname 1