@MOLECULE 50333992 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 12.0891 2.4670 1.6781 O.2 1 noname -0.2559 2 C1 11.1587 1.7473 2.1010 C.2 1 noname 0.1033 3 N1 9.9505 2.1873 2.5196 N.3 1 noname -0.0914 4 N2 11.1938 0.4191 2.2137 N.3 1 noname 0.0869 5 C2 9.5429 3.4986 2.4032 C.2 1 noname -0.0101 6 C3 9.2535 1.0959 2.9469 C.2 1 noname 0.0488 7 N3 10.0649 0.0448 2.7056 N.2 1 noname -0.2338 8 C4 9.2753 4.0022 1.0902 C.2 1 noname -0.0108 9 C5 9.2893 4.3066 3.5596 C.2 1 noname -0.0197 10 C6 7.9445 0.9279 3.5305 C.2 1 noname -0.0067 11 C7 8.6500 5.2575 0.9608 C.2 1 noname -0.0314 12 C8 8.6280 5.5553 3.4621 C.2 1 noname -0.0367 13 C9 7.5151 -0.3722 3.8968 C.2 1 noname -0.0020 14 C10 7.0708 2.0432 3.7676 C.2 1 noname -0.0257 15 C11 8.2566 5.9922 2.1562 C.2 1 noname -0.0330 16 C12 8.3968 5.7652 -0.3480 C.2 1 noname -0.0460 17 C13 6.2395 -0.4756 4.5014 C.2 1 noname 0.0341 18 C14 5.8123 1.9127 4.4095 C.2 1 noname 0.0029 19 C15 7.4889 7.1838 2.0332 C.2 1 noname -0.0471 20 C16 7.6572 6.9756 -0.4396 C.2 1 noname -0.0568 21 N4 5.4731 0.6404 4.7441 N.2 1 noname -0.2538 22 N5 5.8626 -1.6467 5.0087 N.3 1 noname -0.1061 23 C17 7.1836 7.6553 0.7219 C.2 1 noname -0.0569 24 C18 5.5575 -1.6773 6.3951 C.3 1 noname 0.0127 25 C19 5.2948 -3.0646 6.9683 C.3 1 noname -0.0373 26 C20 6.8179 -1.5905 7.2616 C.3 1 noname -0.0373 27 C21 6.5859 -3.0056 7.7951 C.3 1 noname -0.0503 28 H1 11.9513 -0.2016 1.9670 H 1 noname 0.1605 29 H2 9.5446 3.4359 0.1986 H 1 noname 0.0646 30 H3 9.6088 3.9610 4.5427 H 1 noname 0.0639 31 H4 8.4152 6.1514 4.3495 H 1 noname 0.0629 32 H5 8.1363 -1.2507 3.7219 H 1 noname 0.0663 33 H6 7.3781 3.0378 3.4445 H 1 noname 0.0646 34 H7 8.7532 5.2502 -1.2401 H 1 noname 0.0629 35 H8 5.1433 2.7437 4.6330 H 1 noname 0.0840 36 H9 7.1447 7.7198 2.9177 H 1 noname 0.0629 37 H10 7.4482 7.3927 -1.4247 H 1 noname 0.0622 38 H11 5.8122 -2.4457 4.3929 H 1 noname 0.1299 39 H12 6.5763 8.5529 0.6051 H 1 noname 0.0622 40 H13 4.7774 -0.9167 6.3631 H 1 noname 0.0468 41 H14 4.4218 -3.0467 7.6207 H 1 noname 0.0282 42 H15 5.3756 -3.8199 6.1866 H 1 noname 0.0282 43 H16 7.7100 -1.5604 6.6360 H 1 noname 0.0282 44 H17 6.6848 -0.8568 8.0566 H 1 noname 0.0282 45 H18 6.3658 -2.9883 8.8625 H 1 noname 0.0268 46 H19 7.3324 -3.6968 7.4037 H 1 noname 0.0268 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 7 2 11 8 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 13 17 1 19 14 18 2 20 15 19 2 21 16 20 1 22 17 21 2 23 17 22 1 24 18 21 1 25 19 23 1 26 20 23 2 27 22 24 1 28 24 25 1 29 24 26 1 30 25 27 1 31 26 27 1 32 4 28 1 33 8 29 1 34 9 30 1 35 12 31 1 36 13 32 1 37 14 33 1 38 16 34 1 39 18 35 1 40 19 36 1 41 20 37 1 42 22 38 1 43 23 39 1 44 24 40 1 45 25 41 1 46 25 42 1 47 26 43 1 48 26 44 1 49 27 45 1 50 27 46 1 @SUBSTRUCTURE 1 noname 1