@MOLECULE 174542 79 83 1 SMALL USER_CHARGES @ATOM 1 O1 6.2929 5.9709 -0.7751 O.2 1 noname -0.2952 2 C1 5.5883 5.9268 0.2565 C.2 1 noname 0.0424 3 N1 5.0438 4.7663 0.6469 N.3 1 noname -0.0692 4 C2 5.3587 7.1397 1.0361 C.3 1 noname 0.0237 5 C3 5.6941 3.5494 0.3564 C.3 1 noname 0.0306 6 C4 3.8206 4.7621 1.3481 C.3 1 noname -0.0054 7 C5 6.4519 7.2783 2.0976 C.3 1 noname -0.0388 8 C6 4.9061 2.4388 0.8829 C.2 1 noname -0.0396 9 C7 6.2112 8.5493 2.9146 C.3 1 noname -0.0623 10 C8 7.8183 7.3621 1.4145 C.3 1 noname -0.0623 11 C9 3.9036 1.8093 0.0888 C.2 1 noname -0.0250 12 C10 5.1176 1.9505 2.2107 C.2 1 noname -0.0426 13 C11 3.1289 0.7105 0.6179 C.2 1 noname -0.0272 14 C12 4.3814 0.8620 2.7746 C.2 1 noname -0.0505 15 C13 2.1070 0.1490 -0.2070 C.2 1 noname 0.0303 16 C14 3.3881 0.2414 1.9642 C.2 1 noname -0.0331 17 N2 2.2229 0.1928 -1.5837 N.2 1 noname -0.2030 18 C15 0.9161 -0.4135 0.3615 C.2 1 noname -0.0090 19 C16 1.2730 -0.2553 -2.4468 C.2 1 noname 0.0515 20 C17 -0.0765 -0.9107 -0.4796 C.2 1 noname -0.0133 21 N3 1.3976 -0.1230 -3.8040 N.2 1 noname -0.2299 22 C18 0.1053 -0.8378 -1.8854 C.2 1 noname -0.0105 23 C19 0.4302 -0.5640 -4.6700 C.2 1 noname 0.0954 24 C20 -0.8526 -1.2882 -2.8073 C.2 1 noname 0.0567 25 N4 -0.6536 -1.1430 -4.1247 N.2 1 noname -0.2366 26 N5 0.3997 -0.4619 -6.0365 N.3 1 noname -0.0528 27 N6 -2.0410 -1.7550 -2.4923 N.3 1 noname -0.0852 28 C21 0.7588 0.7963 -6.6669 C.3 1 noname 0.0380 29 C22 -0.1687 -1.5576 -6.8227 C.3 1 noname 0.0299 30 C23 -2.2335 -3.1552 -2.2667 C.3 1 noname 0.0365 31 C24 -3.0947 -0.8035 -2.6123 C.3 1 noname 0.0284 32 C25 -0.2693 1.2222 -7.7660 C.3 1 noname 0.0625 33 C26 2.1454 0.7422 -7.3287 C.3 1 noname -0.0468 34 C27 -1.3735 -1.0501 -7.6703 C.3 1 noname 0.0600 35 C28 -3.6469 -3.6347 -2.7590 C.3 1 noname 0.0625 36 C29 -2.0840 -3.4566 -0.7742 C.3 1 noname -0.0469 37 C30 -4.0488 -1.3237 -3.7401 C.3 1 noname 0.0599 38 O2 -1.4757 0.4005 -7.8260 O.3 1 noname -0.3783 39 O3 -4.3033 -2.7750 -3.7552 O.3 1 noname -0.3783 40 H1 5.4700 7.9699 0.3386 H 1 noname 0.0363 41 H2 4.4127 6.9875 1.5557 H 1 noname 0.0363 42 H3 5.6985 3.4593 -0.7299 H 1 noname 0.0486 43 H4 6.6355 3.5697 0.9054 H 1 noname 0.0486 44 H5 4.0164 4.7628 2.4204 H 1 noname 0.0399 45 H6 3.2467 5.6501 1.0830 H 1 noname 0.0399 46 H7 3.2529 3.8702 1.0830 H 1 noname 0.0399 47 H8 6.4285 6.4118 2.7584 H 1 noname 0.0302 48 H9 6.2562 8.3120 3.9775 H 1 noname 0.0233 49 H10 6.9775 9.2863 2.6742 H 1 noname 0.0233 50 H11 5.2286 8.9552 2.6742 H 1 noname 0.0233 51 H12 8.6008 7.4101 2.1719 H 1 noname 0.0233 52 H13 7.9684 6.4797 0.7926 H 1 noname 0.0233 53 H14 7.8594 8.2563 0.7926 H 1 noname 0.0233 54 H15 3.7290 2.1689 -0.9253 H 1 noname 0.0633 55 H16 5.8787 2.4324 2.8243 H 1 noname 0.0626 56 H17 4.5714 0.5162 3.7907 H 1 noname 0.0622 57 H18 2.8241 -0.5956 2.3759 H 1 noname 0.0629 58 H19 0.7643 -0.4635 1.4398 H 1 noname 0.0645 59 H20 -0.9764 -1.3477 -0.0469 H 1 noname 0.0632 60 H21 0.7592 1.4687 -5.8090 H 1 noname 0.0493 61 H22 0.6187 -1.8582 -7.5139 H 1 noname 0.0459 62 H23 -0.5543 -2.2694 -6.0929 H 1 noname 0.0459 63 H24 -1.4337 -3.6175 -2.8452 H 1 noname 0.0492 64 H25 -3.6269 -0.8291 -1.6614 H 1 noname 0.0459 65 H26 -2.6233 0.1201 -2.9483 H 1 noname 0.0459 66 H27 -0.6322 2.2136 -7.4947 H 1 noname 0.0582 67 H28 0.2126 1.0634 -8.7307 H 1 noname 0.0582 68 H29 2.9152 0.7122 -6.5576 H 1 noname 0.0247 69 H30 2.2174 -0.1513 -7.9489 H 1 noname 0.0247 70 H31 2.2868 1.6273 -7.9489 H 1 noname 0.0247 71 H32 -1.2180 -1.4162 -8.6851 H 1 noname 0.0580 72 H33 -2.2766 -1.3234 -7.1247 H 1 noname 0.0580 73 H34 -3.4930 -4.5778 -3.2834 H 1 noname 0.0582 74 H35 -4.3105 -3.5934 -1.8952 H 1 noname 0.0582 75 H36 -2.0686 -4.5357 -0.6212 H 1 noname 0.0247 76 H37 -1.1528 -3.0244 -0.4078 H 1 noname 0.0247 77 H38 -2.9239 -3.0244 -0.2303 H 1 noname 0.0247 78 H39 -5.0274 -0.8845 -3.5464 H 1 noname 0.0580 79 H40 -3.5436 -1.1329 -4.6870 H 1 noname 0.0580 @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 1 8 7 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 11 13 1 13 12 14 2 14 13 15 1 15 13 16 2 16 14 16 1 17 15 17 2 18 15 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 19 22 1 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 23 26 1 28 24 27 1 29 24 25 1 30 28 26 1 31 26 29 1 32 30 27 1 33 27 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 30 36 1 39 31 37 1 40 32 38 1 41 34 38 1 42 35 39 1 43 37 39 1 44 4 40 1 45 4 41 1 46 5 42 1 47 5 43 1 48 6 44 1 49 6 45 1 50 6 46 1 51 7 47 1 52 9 48 1 53 9 49 1 54 9 50 1 55 10 51 1 56 10 52 1 57 10 53 1 58 11 54 1 59 12 55 1 60 14 56 1 61 16 57 1 62 18 58 1 63 20 59 1 64 28 60 1 65 29 61 1 66 29 62 1 67 30 63 1 68 31 64 1 69 31 65 1 70 32 66 1 71 32 67 1 72 33 68 1 73 33 69 1 74 33 70 1 75 34 71 1 76 34 72 1 77 35 73 1 78 35 74 1 79 36 75 1 80 36 76 1 81 36 77 1 82 37 78 1 83 37 79 1 @SUBSTRUCTURE 1 noname 1