@MOLECULE 66750328 50 55 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7545 -0.7136 -1.6456 O.3 1 noname -0.2576 2 O2 3.4446 -2.5959 -2.2267 O.3 1 noname -0.3870 3 O3 -2.1299 1.3174 0.0292 O.3 1 noname -0.2766 4 N1 3.9671 -1.3955 0.5394 N.3 1 noname -0.2968 5 C1 1.5600 -1.4486 -1.0776 C.3 1 noname 0.0705 6 C2 2.9368 -1.3144 -1.8371 C.3 1 noname 0.0935 7 C3 3.9290 -0.6657 -0.7716 C.3 1 noname 0.0435 8 C4 0.2530 -1.7208 -1.9094 C.3 1 noname 0.0978 9 C5 1.6552 -2.4042 0.1662 C.3 1 noname -0.0248 10 C6 1.1923 -0.0852 -0.6279 C.2 1 noname -0.0128 11 C7 2.8124 -0.5894 -3.2180 C.3 1 noname -0.0178 12 C8 3.5196 0.7769 -0.3157 C.3 1 noname 0.0180 13 C9 3.0705 -2.5603 0.7715 C.3 1 noname -0.0003 14 C10 2.0482 0.9615 -0.1849 C.2 1 noname -0.0530 15 C11 1.4805 -0.7890 -3.9995 C.3 1 noname -0.0269 16 C12 5.3456 -1.7726 0.8474 C.3 1 noname 0.0015 17 C13 0.5243 -1.8657 -3.4289 C.2 1 noname -0.0646 18 C14 6.2104 -0.5137 0.9390 C.3 1 noname -0.0285 19 C15 -0.1828 0.1213 -0.7296 C.2 1 noname 0.0281 20 C16 7.6531 -0.9084 1.2613 C.3 1 noname -0.0489 21 C17 6.7440 -0.3643 2.3652 C.3 1 noname -0.0489 22 C18 1.4597 2.1555 0.3117 C.2 1 noname -0.0628 23 C19 -0.7870 1.2288 -0.0773 C.2 1 noname 0.0194 24 C20 -0.0146 -2.8264 -4.1742 C.2 1 noname -0.0797 25 C21 0.0498 2.2392 0.4594 C.2 1 noname -0.0262 26 H1 4.9494 -0.5832 -1.1581 H 1 noname 0.0500 27 H2 -0.2368 -2.6501 -1.6168 H 1 noname 0.0667 28 H3 0.9650 -2.0651 0.9386 H 1 noname 0.0291 29 H4 1.3477 -3.4063 -0.1329 H 1 noname 0.0291 30 H5 3.0008 0.4761 -3.0872 H 1 noname 0.0300 31 H6 3.6271 -0.9857 -3.8241 H 1 noname 0.0300 32 H7 3.9160 1.5071 -1.0212 H 1 noname 0.0333 33 H8 4.0144 1.0569 0.6142 H 1 noname 0.0333 34 H9 2.9891 -2.7484 1.8421 H 1 noname 0.0431 35 H10 3.5479 -3.4109 0.2851 H 1 noname 0.0431 36 H11 0.9546 0.1632 -4.0703 H 1 noname 0.0314 37 H12 1.6806 -1.0077 -5.0484 H 1 noname 0.0314 38 H13 5.3733 -2.3025 1.7995 H 1 noname 0.0433 39 H14 5.7297 -2.4206 0.0595 H 1 noname 0.0433 40 H15 6.3145 0.1855 0.1094 H 1 noname 0.0316 41 H16 2.8019 -3.0346 -2.8225 H 1 noname 0.2109 42 H17 7.7222 -1.9926 1.3491 H 1 noname 0.0270 43 H18 8.4447 -0.2473 0.9086 H 1 noname 0.0270 44 H19 6.3814 -1.1902 2.9772 H 1 noname 0.0270 45 H20 7.1892 0.5611 2.7306 H 1 noname 0.0270 46 H21 2.0482 2.9503 0.5614 H 1 noname 0.0626 47 H22 -0.6205 -3.4919 -3.7617 H 1 noname 0.0538 48 H23 0.1902 -2.8762 -5.1415 H 1 noname 0.0538 49 H24 -0.3626 3.0301 0.9541 H 1 noname 0.0651 50 H25 -2.5435 0.5369 -0.3953 H 1 noname 0.2183 @BOND 1 1 8 1 2 1 19 1 3 6 2 1 4 2 41 1 5 3 23 1 6 3 50 1 7 4 7 1 8 4 13 1 9 4 16 1 10 5 6 1 11 5 8 1 12 5 9 1 13 5 10 1 14 6 7 1 15 6 11 1 16 7 12 1 17 7 26 1 18 8 17 1 19 8 27 1 20 9 13 1 21 9 28 1 22 9 29 1 23 10 14 2 24 10 19 1 25 11 15 1 26 11 30 1 27 11 31 1 28 12 14 1 29 12 32 1 30 12 33 1 31 13 34 1 32 13 35 1 33 14 22 1 34 15 17 1 35 15 36 1 36 15 37 1 37 16 18 1 38 16 38 1 39 16 39 1 40 17 24 2 41 18 20 1 42 18 21 1 43 18 40 1 44 19 23 2 45 20 21 1 46 20 42 1 47 20 43 1 48 21 44 1 49 21 45 1 50 22 25 2 51 22 46 1 52 23 25 1 53 24 47 1 54 24 48 1 55 25 49 1 @SUBSTRUCTURE 1 noname 1