@MOLECULE 59444407 49 49 1 SMALL USER_CHARGES @ATOM 1 O1 1.7283 -1.3150 0.0574 O.3 1 noname -0.2829 2 O2 -2.0818 1.4701 0.5564 O.3 1 noname -0.2829 3 C1 -0.1882 0.0614 0.3097 C.2 1 noname -0.0069 4 C2 -1.0234 -1.1182 0.5163 C.3 1 noname -0.0043 5 C3 1.4021 2.3074 -0.0836 C.2 1 noname -0.0393 6 C4 2.2373 3.4870 -0.2902 C.3 1 noname 0.0091 7 C5 -2.8105 -3.1019 -2.0573 C.3 1 noname -0.0288 8 C6 -2.3114 -2.6447 -0.7976 C.2 1 noname -0.0781 9 C7 -1.5226 -1.5753 -0.7434 C.2 1 noname -0.0794 10 C8 1.1758 -0.0835 0.0848 C.2 1 noname 0.0103 11 C9 -0.7571 1.3294 0.3380 C.2 1 noname 0.0103 12 C10 -4.1466 -2.4184 -2.3549 C.3 1 noname -0.0311 13 C11 1.9709 1.0395 -0.1118 C.2 1 noname -0.0473 14 C12 0.0381 2.4524 0.1413 C.2 1 noname -0.0473 15 C13 2.7713 3.9761 1.0576 C.3 1 noname -0.0521 16 C14 -2.6604 -3.3374 0.4038 C.3 1 noname -0.0439 17 C15 -4.6458 -2.8756 -3.6145 C.2 1 noname -0.0837 18 C16 3.6466 5.2123 0.8411 C.3 1 noname -0.0651 19 C17 -5.8026 -2.4122 -4.0792 C.2 1 noname -0.0821 20 C18 -6.3018 -2.8694 -5.3389 C.3 1 noname -0.0442 21 C19 -6.5473 -1.4569 -3.3192 C.3 1 noname -0.0442 22 H1 -0.4304 -1.9065 0.9799 H 1 noname 0.0361 23 H2 -1.8595 -0.8620 1.1670 H 1 noname 0.0361 24 H3 3.0733 3.2308 -0.9409 H 1 noname 0.0316 25 H4 1.6443 4.2754 -0.7538 H 1 noname 0.0316 26 H5 -2.9550 -4.1817 -2.0206 H 1 noname 0.0315 27 H6 -2.0947 -2.8575 -2.8421 H 1 noname 0.0315 28 H7 -1.2809 -1.0958 -1.5751 H 1 noname 0.0578 29 H8 -4.8625 -2.6628 -1.5701 H 1 noname 0.0313 30 H9 -4.0022 -1.3386 -2.3915 H 1 noname 0.0313 31 H10 2.9719 0.9331 -0.2769 H 1 noname 0.0653 32 H11 -0.3794 3.3828 0.1620 H 1 noname 0.0653 33 H12 3.3643 3.1878 1.5212 H 1 noname 0.0267 34 H13 1.9353 4.2323 1.7084 H 1 noname 0.0267 35 H14 -2.3141 -4.3691 0.3420 H 1 noname 0.0276 36 H15 -3.7431 -3.3245 0.5292 H 1 noname 0.0276 37 H16 -2.1901 -2.8467 1.2558 H 1 noname 0.0276 38 H17 -4.1303 -3.5370 -4.1407 H 1 noname 0.0575 39 H18 4.0270 5.5607 1.8013 H 1 noname 0.0230 40 H19 3.0536 6.0006 0.3775 H 1 noname 0.0230 41 H20 4.4826 4.9561 0.1904 H 1 noname 0.0230 42 H21 2.6906 -1.2376 -0.1110 H 1 noname 0.2182 43 H22 -2.3155 2.4218 0.5446 H 1 noname 0.2182 44 H23 -7.5283 -1.8677 -3.0803 H 1 noname 0.0276 45 H24 -6.0133 -1.2311 -2.3961 H 1 noname 0.0276 46 H25 -6.6679 -0.5435 -3.9018 H 1 noname 0.0276 47 H26 -7.2713 -3.3460 -5.1942 H 1 noname 0.0276 48 H27 -6.4110 -2.0219 -6.0156 H 1 noname 0.0276 49 H28 -5.6036 -3.5886 -5.7670 H 1 noname 0.0276 @BOND 1 1 10 1 2 1 42 1 3 2 11 1 4 2 43 1 5 3 4 1 6 3 10 2 7 3 11 1 8 4 9 1 9 4 22 1 10 4 23 1 11 5 6 1 12 5 13 2 13 5 14 1 14 6 15 1 15 6 24 1 16 6 25 1 17 7 8 1 18 7 12 1 19 7 26 1 20 7 27 1 21 8 9 2 22 8 16 1 23 9 28 1 24 10 13 1 25 11 14 2 26 12 17 1 27 12 29 1 28 12 30 1 29 13 31 1 30 14 32 1 31 15 18 1 32 15 33 1 33 15 34 1 34 16 35 1 35 16 36 1 36 16 37 1 37 17 19 2 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 42 19 20 1 43 19 21 1 44 20 47 1 45 20 48 1 46 20 49 1 47 21 44 1 48 21 45 1 49 21 46 1 @SUBSTRUCTURE 1 noname 1