@MOLECULE 50316261 92 98 1 SMALL USER_CHARGES @ATOM 1 O1 1.7979 -0.8581 4.6864 O.2 1 noname -0.2522 2 C1 1.4224 -2.0198 4.9548 C.2 1 noname 0.0503 3 O2 2.3168 -3.0308 4.9733 O.3 1 noname -0.2025 4 N1 0.1322 -2.2616 5.2240 N.3 1 noname -0.0285 5 C2 3.4588 -2.9841 4.1307 C.3 1 noname 0.0467 6 C3 -0.3109 -3.6566 5.5449 C.3 1 noname 0.0099 7 C4 -0.8563 -1.1333 5.2016 C.3 1 noname 0.0099 8 C5 -1.7848 -3.9707 5.1704 C.3 1 noname -0.0190 9 C6 -2.2072 -1.4237 5.9115 C.3 1 noname -0.0190 10 C7 -2.7923 -2.8127 5.4928 C.3 1 noname 0.0498 11 N2 -3.7671 -2.7201 4.4408 N.3 1 noname 0.0477 12 N3 -3.7778 -1.8723 3.4427 N.2 1 noname -0.2883 13 C8 -4.8295 -3.5075 4.3128 C.2 1 noname 0.1132 14 C9 -4.8358 -2.0522 2.6259 C.2 1 noname 0.0335 15 N4 -5.2412 -4.5628 5.0686 N.2 1 noname -0.2427 16 C10 -5.5335 -3.1213 3.1838 C.2 1 noname -0.0167 17 C11 -6.3628 -5.2512 4.7240 C.2 1 noname 0.0746 18 C12 -6.6869 -3.8203 2.8081 C.2 1 noname 0.0576 19 N5 -7.0487 -4.8406 3.6137 N.2 1 noname -0.2583 20 C13 -6.8123 -6.3899 5.4327 C.2 1 noname -0.0180 21 N6 -7.4160 -3.6501 1.6784 N.3 1 noname -0.0868 22 C14 -7.9572 -7.0927 4.9228 C.2 1 noname -0.0118 23 C15 -6.1069 -6.8366 6.6060 C.2 1 noname -0.0118 24 C16 -8.4964 -2.6891 1.6442 C.3 1 noname 0.0281 25 C17 -7.1793 -4.5986 0.6170 C.3 1 noname 0.0281 26 C18 -8.4164 -8.2482 5.5874 C.2 1 noname -0.0218 27 C19 -6.5622 -8.0026 7.2774 C.2 1 noname -0.0218 28 C20 -9.7585 -3.2635 0.9204 C.3 1 noname 0.0599 29 C21 -8.4945 -5.4013 0.3738 C.3 1 noname 0.0599 30 C22 -7.7103 -8.6769 6.7744 C.2 1 noname -0.0033 31 O3 -9.7336 -4.7176 0.7621 O.3 1 noname -0.3786 32 N7 -8.0825 -9.7372 7.5485 N.3 1 noname -0.1235 33 C23 -9.4406 -10.0687 7.6402 C.2 1 noname 0.1200 34 O4 -10.2388 -9.2733 7.0991 O.2 1 noname -0.2544 35 N8 -10.0125 -11.1868 8.2668 N.3 1 noname -0.1278 36 C24 -11.3576 -11.3969 8.1855 C.2 1 noname -0.0279 37 C25 -11.7186 -12.5497 8.9241 C.2 1 noname -0.0350 38 C26 -12.3121 -10.5794 7.4487 C.2 1 noname -0.0350 39 C27 -13.0712 -12.9228 8.9629 C.2 1 noname -0.0551 40 C28 -13.6722 -10.9419 7.4833 C.2 1 noname -0.0551 41 C29 -13.9986 -12.1078 8.2591 C.2 1 noname -0.0549 42 C30 -15.3543 -12.5987 8.3841 C.3 1 noname 0.0128 43 C31 -16.1024 -11.7578 9.4311 C.3 1 noname 0.0024 44 N9 -17.5457 -12.0085 9.2354 N.3 1 noname -0.2983 45 C32 -18.2358 -11.6393 10.5176 C.3 1 noname 0.0219 46 C33 -18.1105 -11.3988 7.9638 C.3 1 noname 0.0219 47 C34 -19.5942 -10.8637 10.4126 C.3 1 noname 0.0595 48 C35 -18.8333 -10.0372 8.1272 C.3 1 noname 0.0595 49 O5 -19.7789 -10.0034 9.2402 O.3 1 noname -0.3786 50 H1 4.3603 -2.9472 4.7422 H 1 noname 0.0536 51 H2 3.4828 -3.8738 3.5015 H 1 noname 0.0536 52 H3 3.4100 -2.0954 3.5015 H 1 noname 0.0536 53 H4 0.3083 -4.2994 4.9191 H 1 noname 0.0437 54 H5 -0.2482 -3.7290 6.6307 H 1 noname 0.0437 55 H6 -0.3801 -0.3334 5.7686 H 1 noname 0.0437 56 H7 -1.0913 -0.9886 4.1471 H 1 noname 0.0437 57 H8 -1.7936 -4.0818 4.0861 H 1 noname 0.0299 58 H9 -2.0762 -4.8067 5.8063 H 1 noname 0.0299 59 H10 -1.9826 -1.4919 6.9759 H 1 noname 0.0299 60 H11 -2.9085 -0.6719 5.5495 H 1 noname 0.0299 61 H12 -3.3616 -3.1108 6.3733 H 1 noname 0.0528 62 H13 -5.0700 -1.4740 1.7321 H 1 noname 0.0865 63 H14 -8.4786 -6.7484 4.0296 H 1 noname 0.0630 64 H15 -5.2373 -6.2977 6.9819 H 1 noname 0.0630 65 H16 -8.7590 -2.5266 2.6895 H 1 noname 0.0459 66 H17 -8.1167 -1.8631 1.0428 H 1 noname 0.0459 67 H18 -6.9733 -4.0016 -0.2714 H 1 noname 0.0459 68 H19 -6.4243 -5.2859 0.9988 H 1 noname 0.0459 69 H20 -9.2808 -8.7873 5.1998 H 1 noname 0.0639 70 H21 -6.0412 -8.3723 8.1605 H 1 noname 0.0639 71 H22 -10.6145 -3.0725 1.5676 H 1 noname 0.0580 72 H23 -9.7484 -2.8763 -0.0984 H 1 noname 0.0580 73 H24 -8.5865 -5.5313 -0.7045 H 1 noname 0.0580 74 H25 -8.4536 -6.2734 1.0264 H 1 noname 0.0580 75 H26 -7.3729 -10.2618 8.0397 H 1 noname 0.1385 76 H27 -9.4494 -11.8481 8.7823 H 1 noname 0.1385 77 H28 -10.9694 -13.1388 9.4529 H 1 noname 0.0639 78 H29 -12.0107 -9.7026 6.8756 H 1 noname 0.0639 79 H30 -13.3876 -13.8073 9.5157 H 1 noname 0.0626 80 H31 -14.4212 -10.3599 6.9463 H 1 noname 0.0626 81 H32 -15.8239 -12.4225 7.4164 H 1 noname 0.0329 82 H33 -15.2675 -13.6140 8.7710 H 1 noname 0.0329 83 H34 -15.8487 -12.1464 10.4173 H 1 noname 0.0434 84 H35 -15.9338 -10.7061 9.1998 H 1 noname 0.0434 85 H36 -18.4742 -12.5986 10.9771 H 1 noname 0.0454 86 H37 -17.5400 -10.9583 11.0076 H 1 noname 0.0454 87 H38 -17.2414 -11.1997 7.3369 H 1 noname 0.0454 88 H39 -18.8740 -12.1014 7.6298 H 1 noname 0.0454 89 H40 -20.3742 -11.6176 10.3063 H 1 noname 0.0579 90 H41 -19.6194 -10.1679 11.2512 H 1 noname 0.0579 91 H42 -18.0720 -9.3020 8.3882 H 1 noname 0.0579 92 H43 -19.4471 -9.8939 7.2379 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 2 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 24 28 1 31 25 29 1 32 26 30 2 33 27 30 1 34 28 31 1 35 29 31 1 36 30 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 37 39 1 44 38 40 2 45 39 41 2 46 40 41 1 47 41 42 1 48 42 43 1 49 43 44 1 50 44 45 1 51 44 46 1 52 45 47 1 53 46 48 1 54 47 49 1 55 48 49 1 56 5 50 1 57 5 51 1 58 5 52 1 59 6 53 1 60 6 54 1 61 7 55 1 62 7 56 1 63 8 57 1 64 8 58 1 65 9 59 1 66 9 60 1 67 10 61 1 68 14 62 1 69 22 63 1 70 23 64 1 71 24 65 1 72 24 66 1 73 25 67 1 74 25 68 1 75 26 69 1 76 27 70 1 77 28 71 1 78 28 72 1 79 29 73 1 80 29 74 1 81 32 75 1 82 35 76 1 83 37 77 1 84 38 78 1 85 39 79 1 86 40 80 1 87 42 81 1 88 42 82 1 89 43 83 1 90 43 84 1 91 45 85 1 92 45 86 1 93 46 87 1 94 46 88 1 95 47 89 1 96 47 90 1 97 48 91 1 98 48 92 1 @SUBSTRUCTURE 1 noname 1