@MOLECULE 101386175 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2966 2.6020 0.7288 O.3 1 noname -0.3892 2 O2 -0.4982 -7.8630 3.0155 O.3 1 noname -0.3930 3 C1 -0.1668 0.4145 1.5208 C.3 1 noname 0.0020 4 C2 0.2451 0.0878 3.0158 C.3 1 noname -0.0298 5 C3 0.1806 -1.4414 3.3204 C.3 1 noname -0.0348 6 C4 1.1545 -2.2994 2.4215 C.3 1 noname -0.0351 7 C5 -0.3052 1.9950 1.5726 C.3 1 noname 0.0705 8 C6 0.5957 -3.7770 2.4956 C.3 1 noname -0.0352 9 C7 0.9503 -0.2621 0.6358 C.3 1 noname -0.0443 10 C8 -0.6444 1.0286 3.8593 C.3 1 noname -0.0468 11 C9 1.2292 -1.7766 0.9356 C.3 1 noname -0.0492 12 C10 0.3756 -4.2954 3.9722 C.3 1 noname -0.0358 13 C11 0.1911 -1.8748 4.8203 C.3 1 noname -0.0496 14 C12 -0.7279 2.3160 3.0298 C.3 1 noname -0.0233 15 C13 -1.5158 -0.1899 0.9649 C.3 1 noname -0.0474 16 C14 -0.3030 -3.3266 4.9647 C.3 1 noname -0.0498 17 C15 1.4145 -4.8314 1.6654 C.3 1 noname -0.0474 18 C16 0.9629 2.8326 1.2624 C.3 1 noname -0.0264 19 C17 -0.4197 -5.6351 3.9940 C.3 1 noname -0.0239 20 C18 1.0304 -6.3229 1.9253 C.3 1 noname -0.0267 21 C19 -0.3068 -6.4927 2.6957 C.3 1 noname 0.0544 22 C20 -1.7121 0.2510 -0.4870 C.3 1 noname -0.0647 23 C21 1.2997 2.7161 -0.2255 C.3 1 noname -0.0626 24 H1 1.2779 0.4096 3.2280 H 1 noname 0.0312 25 H2 -0.8412 -1.6994 3.0280 H 1 noname 0.0308 26 H3 2.1786 -2.3020 2.8166 H 1 noname 0.0308 27 H4 -0.3942 -3.7329 2.0398 H 1 noname 0.0308 28 H5 0.7021 -0.1401 -0.4185 H 1 noname 0.0273 29 H6 1.8749 0.2602 0.8819 H 1 noname 0.0273 30 H7 -1.6396 0.5953 3.9587 H 1 noname 0.0271 31 H8 -0.2537 1.1952 4.8631 H 1 noname 0.0271 32 H9 0.5955 -2.3954 0.3003 H 1 noname 0.0270 33 H10 2.2263 -2.0052 0.5592 H 1 noname 0.0270 34 H11 1.3490 -4.5291 4.4338 H 1 noname 0.0306 35 H12 -0.4561 -1.2119 5.3946 H 1 noname 0.0270 36 H13 1.2150 -1.7760 5.1808 H 1 noname 0.0270 37 H14 -1.7526 2.6873 3.0374 H 1 noname 0.0296 38 H15 -0.0547 3.0827 3.4132 H 1 noname 0.0296 39 H16 -2.3500 0.1669 1.5689 H 1 noname 0.0270 40 H17 -1.4728 -1.2781 1.0114 H 1 noname 0.0270 41 H18 -1.3832 -3.3586 4.8225 H 1 noname 0.0269 42 H19 -0.1506 -3.6726 5.9870 H 1 noname 0.0269 43 H20 1.3177 -4.6112 0.6023 H 1 noname 0.0270 44 H21 2.4697 -4.7458 1.9251 H 1 noname 0.0270 45 H22 0.7784 3.8774 1.5124 H 1 noname 0.0293 46 H23 1.7986 2.4595 1.8544 H 1 noname 0.0293 47 H24 -1.4696 -5.4311 4.2045 H 1 noname 0.0296 48 H25 -0.0203 -6.2056 4.8325 H 1 noname 0.0296 49 H26 0.9723 -6.8540 0.9752 H 1 noname 0.0293 50 H27 1.8094 -6.7334 2.5677 H 1 noname 0.0293 51 H28 -1.0870 -6.1292 2.0269 H 1 noname 0.0600 52 H29 -1.2809 3.5739 0.8535 H 1 noname 0.2108 53 H30 -2.6431 -0.1662 -0.8707 H 1 noname 0.0231 54 H31 -1.7551 1.3392 -0.5336 H 1 noname 0.0231 55 H32 -0.8779 -0.1058 -1.0910 H 1 noname 0.0231 56 H33 2.1908 3.3047 -0.4435 H 1 noname 0.0231 57 H34 0.4640 3.0892 -0.8175 H 1 noname 0.0231 58 H35 1.4842 1.6713 -0.4756 H 1 noname 0.0231 59 H36 -1.3862 -7.9851 3.4115 H 1 noname 0.2104 @BOND 1 7 1 1 2 1 52 1 3 21 2 1 4 2 59 1 5 3 4 1 6 3 7 1 7 3 9 1 8 3 15 1 9 4 5 1 10 4 10 1 11 4 24 1 12 5 6 1 13 5 13 1 14 5 25 1 15 6 8 1 16 6 11 1 17 6 26 1 18 7 14 1 19 7 18 1 20 8 12 1 21 8 17 1 22 8 27 1 23 9 11 1 24 9 28 1 25 9 29 1 26 10 14 1 27 10 30 1 28 10 31 1 29 11 32 1 30 11 33 1 31 12 16 1 32 12 19 1 33 12 34 1 34 13 16 1 35 13 35 1 36 13 36 1 37 14 37 1 38 14 38 1 39 15 22 1 40 15 39 1 41 15 40 1 42 16 41 1 43 16 42 1 44 17 20 1 45 17 43 1 46 17 44 1 47 18 23 1 48 18 45 1 49 18 46 1 50 19 21 1 51 19 47 1 52 19 48 1 53 20 21 1 54 20 49 1 55 20 50 1 56 21 51 1 57 22 53 1 58 22 54 1 59 22 55 1 60 23 56 1 61 23 57 1 62 23 58 1 @SUBSTRUCTURE 1 noname 1