@MOLECULE 101293625 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.8296 -3.8209 -0.3329 O.3 1 noname -0.3849 2 O2 0.4349 -2.2581 1.7485 O.2 1 noname -0.2873 3 O3 2.5350 -0.1506 -3.7825 O.3 1 noname -0.3959 4 C1 1.2086 0.5883 -0.1828 C.3 1 noname -0.0168 5 C2 0.0130 -0.1632 0.5676 C.3 1 noname 0.0312 6 C3 -0.6009 0.6203 1.8364 C.3 1 noname -0.0250 7 C4 1.3584 -0.1568 -1.5988 C.3 1 noname -0.0065 8 C5 0.8488 2.1219 -0.4242 C.3 1 noname -0.0467 9 C6 1.5698 -1.7327 -1.4799 C.3 1 noname -0.0054 10 C7 0.0488 2.0448 2.0643 C.3 1 noname -0.0474 11 C8 0.3342 2.9065 0.8124 C.3 1 noname -0.0522 12 C9 0.3172 -1.6441 0.6698 C.2 1 noname 0.1564 13 C10 0.5011 -2.4315 -0.5595 C.3 1 noname 0.1155 14 C11 2.5512 0.6326 0.6251 C.3 1 noname -0.0586 15 C12 2.4600 0.4764 -2.5106 C.3 1 noname 0.0469 16 C13 -2.1551 0.8294 1.6696 C.3 1 noname -0.0592 17 C14 -0.4184 -0.1333 3.1933 C.3 1 noname -0.0592 18 C15 3.0246 -2.2073 -1.1516 C.3 1 noname -0.0592 19 H1 -0.8092 -0.1666 -0.1634 H 1 noname 0.0395 20 H2 0.4006 -0.0047 -2.1513 H 1 noname 0.0336 21 H3 0.1321 2.2475 -1.2441 H 1 noname 0.0272 22 H4 1.7556 2.6572 -0.7516 H 1 noname 0.0272 23 H5 1.3595 -2.1377 -2.4762 H 1 noname 0.0335 24 H6 -0.5417 2.6414 2.7559 H 1 noname 0.0272 25 H7 0.9808 1.9406 2.6140 H 1 noname 0.0272 26 H8 -0.5759 3.4498 0.5298 H 1 noname 0.0267 27 H9 1.0854 3.6628 1.0969 H 1 noname 0.0267 28 H10 -0.4818 -2.4763 -1.0674 H 1 noname 0.0686 29 H11 3.3571 1.0436 0.0349 H 1 noname 0.0236 30 H12 2.5526 1.2274 1.4928 H 1 noname 0.0236 31 H13 2.8122 -0.3285 1.0238 H 1 noname 0.0236 32 H14 2.3123 1.5414 -2.6611 H 1 noname 0.0566 33 H15 3.4337 0.3448 -2.0665 H 1 noname 0.0566 34 H16 -2.5852 1.3476 2.5352 H 1 noname 0.0236 35 H17 -2.6467 -0.1421 1.5802 H 1 noname 0.0236 36 H18 -2.3915 1.4113 0.7734 H 1 noname 0.0236 37 H19 -0.6537 0.4936 4.0503 H 1 noname 0.0236 38 H20 -1.0268 -1.0522 3.1955 H 1 noname 0.0236 39 H21 0.6253 -0.4347 3.2716 H 1 noname 0.0236 40 H22 3.1208 -3.2806 -1.1308 H 1 noname 0.0234 41 H23 3.3869 -1.8724 -0.1980 H 1 noname 0.0234 42 H24 3.6955 -1.7871 -1.9009 H 1 noname 0.0234 43 H25 0.8586 -4.2938 -1.1907 H 1 noname 0.2110 44 H26 3.2359 0.2777 -4.3170 H 1 noname 0.2100 @BOND 1 13 1 1 2 1 43 1 3 2 12 2 4 3 15 1 5 3 44 1 6 4 5 1 7 4 7 1 8 4 8 1 9 4 14 1 10 5 6 1 11 5 12 1 12 5 19 1 13 6 10 1 14 6 16 1 15 6 17 1 16 7 9 1 17 7 15 1 18 7 20 1 19 8 11 1 20 8 21 1 21 8 22 1 22 9 13 1 23 9 18 1 24 9 23 1 25 10 11 1 26 10 24 1 27 10 25 1 28 11 26 1 29 11 27 1 30 12 13 1 31 13 28 1 32 14 29 1 33 14 30 1 34 14 31 1 35 15 32 1 36 15 33 1 37 16 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 18 42 1 @SUBSTRUCTURE 1 noname 1