@MOLECULE 117587574 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0372 5.8277 -2.5281 O.3 1 noname -0.2044 2 O2 2.6276 3.9383 -1.5947 O.2 1 noname -0.2886 3 O3 0.4916 7.7672 -3.6201 O.2 1 noname -0.2478 4 O4 -2.0292 7.7540 1.2490 O.3 1 noname -0.2449 5 O5 -2.2753 10.0566 0.6964 O.3 1 noname -0.2453 6 N1 2.5746 6.2344 -1.3959 N.3 1 noname -0.0470 7 N2 4.5739 9.1813 -0.5870 N.3 1 noname -0.0662 8 N3 3.1553 5.2273 1.8175 N.3 1 noname -0.2954 9 C1 2.6853 7.4543 -0.5901 C.3 1 noname 0.0816 10 C2 2.3242 6.4171 -2.8487 C.3 1 noname 0.1081 11 C3 3.7387 8.3094 -1.1970 C.2 1 noname -0.0870 12 C4 3.9396 8.3656 -2.5679 C.2 1 noname -0.0198 13 C5 3.3057 7.4377 -3.5347 C.3 1 noname 0.0002 14 C6 4.8508 9.4017 -2.7651 C.2 1 noname -0.0289 15 C7 1.3322 8.1586 -0.3575 C.2 1 noname -0.0442 16 C8 5.2596 9.8510 -1.5102 C.2 1 noname -0.0860 17 C9 2.7230 4.9363 -0.8374 C.2 1 noname 0.0566 18 C10 0.8746 6.7164 -3.0458 C.2 1 noname 0.1485 19 C11 2.9695 4.4296 0.5628 C.3 1 noname 0.0727 20 C12 5.3478 10.0177 -3.9263 C.2 1 noname -0.0394 21 C13 0.1890 7.4764 0.1428 C.2 1 noname -0.0077 22 C14 1.1508 9.5502 -0.6250 C.2 1 noname -0.0497 23 C15 6.2156 10.8732 -1.3504 C.2 1 noname -0.0437 24 C16 -0.9592 8.1977 0.5582 C.2 1 noname 0.0333 25 C17 6.2547 11.0949 -3.7948 C.2 1 noname -0.0540 26 C18 6.6961 11.5071 -2.5141 C.2 1 noname -0.0511 27 C19 -0.0560 10.2310 -0.3560 C.2 1 noname -0.0154 28 C20 -1.1107 9.5464 0.2701 C.2 1 noname 0.0309 29 C21 3.6103 4.3258 2.9289 C.3 1 noname -0.0041 30 C22 1.8434 5.7481 2.2738 C.3 1 noname -0.0041 31 C23 -2.9179 8.8795 1.2207 C.3 1 noname 0.1587 32 C24 -1.4674 5.9371 -2.5419 C.3 1 noname 0.0454 33 C25 5.1052 3.9524 2.9993 C.3 1 noname -0.0524 34 C26 1.8857 7.1564 2.8928 C.3 1 noname -0.0524 35 H1 3.1334 7.1926 0.3619 H 1 noname 0.0588 36 H2 2.4972 5.4848 -3.3981 H 1 noname 0.0584 37 H3 2.7653 8.0112 -4.2879 H 1 noname 0.0338 38 H4 4.1151 6.9258 -4.0552 H 1 noname 0.0338 39 H5 4.6442 9.3002 0.3718 H 1 noname 0.1525 40 H6 2.3122 3.5837 0.7640 H 1 noname 0.0527 41 H7 3.9106 3.8925 0.4445 H 1 noname 0.0527 42 H8 5.0250 9.7149 -4.8505 H 1 noname 0.0629 43 H9 0.2121 6.4606 0.2128 H 1 noname 0.0654 44 H10 1.8889 10.0750 -1.0526 H 1 noname 0.0627 45 H11 6.5372 11.1690 -0.4198 H 1 noname 0.0642 46 H12 6.5808 11.5844 -4.6307 H 1 noname 0.0622 47 H13 7.3668 12.2856 -2.4326 H 1 noname 0.0623 48 H14 -0.1323 11.2198 -0.5824 H 1 noname 0.0651 49 H15 3.0084 3.4171 2.9291 H 1 noname 0.0427 50 H16 3.3831 4.8491 3.8577 H 1 noname 0.0427 51 H17 1.1392 5.7378 1.4419 H 1 noname 0.0427 52 H18 1.4659 5.0657 3.0353 H 1 noname 0.0427 53 H19 -3.7892 8.6393 0.6114 H 1 noname 0.0892 54 H20 -3.3160 9.0750 2.2164 H 1 noname 0.0892 55 H21 -1.9031 5.0674 -2.0501 H 1 noname 0.0536 56 H22 -1.8182 5.9853 -3.5728 H 1 noname 0.0536 57 H23 -1.7677 6.8419 -2.0133 H 1 noname 0.0536 58 H24 0.8808 7.4505 3.1957 H 1 noname 0.0243 59 H25 2.2655 7.8654 2.1571 H 1 noname 0.0243 60 H26 2.5408 7.1509 3.7640 H 1 noname 0.0243 61 H27 5.2763 3.2978 3.8539 H 1 noname 0.0243 62 H28 5.3945 3.4372 2.0834 H 1 noname 0.0243 63 H29 5.7011 4.8583 3.1105 H 1 noname 0.0243 @BOND 1 1 18 1 2 1 32 1 3 2 17 2 4 3 18 2 5 4 24 1 6 4 31 1 7 5 28 1 8 5 31 1 9 6 9 1 10 6 10 1 11 6 17 1 12 7 11 1 13 7 16 1 14 7 39 1 15 8 19 1 16 8 29 1 17 8 30 1 18 9 11 1 19 9 15 1 20 9 35 1 21 10 13 1 22 10 18 1 23 10 36 1 24 11 12 2 25 12 13 1 26 12 14 1 27 13 37 1 28 13 38 1 29 14 16 1 30 14 20 2 31 15 21 2 32 15 22 1 33 16 23 2 34 17 19 1 35 19 40 1 36 19 41 1 37 20 25 1 38 20 42 1 39 21 24 1 40 21 43 1 41 22 27 2 42 22 44 1 43 23 26 1 44 23 45 1 45 24 28 2 46 25 26 2 47 25 46 1 48 26 47 1 49 27 28 1 50 27 48 1 51 29 33 1 52 29 49 1 53 29 50 1 54 30 34 1 55 30 51 1 56 30 52 1 57 31 53 1 58 31 54 1 59 32 55 1 60 32 56 1 61 32 57 1 62 33 61 1 63 33 62 1 64 33 63 1 65 34 58 1 66 34 59 1 67 34 60 1 @SUBSTRUCTURE 1 noname 1