@MOLECULE 174540 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 6.2929 5.9709 -0.7751 O.2 1 noname -0.2944 2 C1 5.5883 5.9268 0.2565 C.2 1 noname 0.0436 3 N1 5.0438 4.7663 0.6469 N.3 1 noname -0.0684 4 C2 5.3587 7.1397 1.0361 C.3 1 noname 0.0272 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 -0.0544 8 C6 5.3914 8.3560 0.1085 C.3 1 noname -0.0544 9 C7 4.9061 2.4388 0.8829 C.2 1 noname -0.0396 10 C8 3.9036 1.8093 0.0888 C.2 1 noname -0.0250 11 C9 5.1176 1.9505 2.2107 C.2 1 noname -0.0426 12 C10 3.1289 0.7105 0.6179 C.2 1 noname -0.0272 13 C11 4.3814 0.8620 2.7746 C.2 1 noname -0.0505 14 C12 2.1070 0.1490 -0.2070 C.2 1 noname 0.0303 15 C13 3.3881 0.2414 1.9642 C.2 1 noname -0.0331 16 N2 2.2229 0.1928 -1.5837 N.2 1 noname -0.2030 17 C14 0.9161 -0.4135 0.3615 C.2 1 noname -0.0090 18 C15 1.2730 -0.2553 -2.4468 C.2 1 noname 0.0515 19 C16 -0.0765 -0.9107 -0.4796 C.2 1 noname -0.0133 20 N3 1.3976 -0.1230 -3.8040 N.2 1 noname -0.2299 21 C17 0.1053 -0.8378 -1.8854 C.2 1 noname -0.0105 22 C18 0.4302 -0.5640 -4.6700 C.2 1 noname 0.0954 23 C19 -0.8526 -1.2882 -2.8073 C.2 1 noname 0.0567 24 N4 -0.6536 -1.1430 -4.1247 N.2 1 noname -0.2366 25 N5 0.3997 -0.4619 -6.0365 N.3 1 noname -0.0528 26 N6 -2.0410 -1.7550 -2.4923 N.3 1 noname -0.0852 27 C20 0.7588 0.7963 -6.6669 C.3 1 noname 0.0380 28 C21 -0.1687 -1.5576 -6.8227 C.3 1 noname 0.0299 29 C22 -2.2335 -3.1552 -2.2667 C.3 1 noname 0.0365 30 C23 -3.0947 -0.8035 -2.6123 C.3 1 noname 0.0284 31 C24 -0.2693 1.2222 -7.7660 C.3 1 noname 0.0625 32 C25 2.1454 0.7422 -7.3287 C.3 1 noname -0.0468 33 C26 -1.3735 -1.0501 -7.6703 C.3 1 noname 0.0600 34 C27 -3.6469 -3.6347 -2.7590 C.3 1 noname 0.0625 35 C28 -2.0840 -3.4566 -0.7742 C.3 1 noname -0.0469 36 C29 -4.0488 -1.3237 -3.7401 C.3 1 noname 0.0599 37 O2 -1.4757 0.4005 -7.8260 O.3 1 noname -0.3783 38 O3 -4.3033 -2.7750 -3.7552 O.3 1 noname -0.3783 39 H1 4.3790 7.0371 1.5028 H 1 noname 0.0391 40 H2 5.6985 3.4593 -0.7299 H 1 noname 0.0486 41 H3 6.6355 3.5697 0.9054 H 1 noname 0.0486 42 H4 4.0164 4.7628 2.4204 H 1 noname 0.0399 43 H5 3.2467 5.6501 1.0830 H 1 noname 0.0399 44 H6 3.2529 3.8702 1.0830 H 1 noname 0.0399 45 H7 6.0041 7.2215 3.0898 H 1 noname 0.0238 46 H8 7.1770 6.4731 1.9796 H 1 noname 0.0238 47 H9 6.9532 8.2389 1.9796 H 1 noname 0.0238 48 H10 5.4160 9.2677 0.7055 H 1 noname 0.0238 49 H11 6.2805 8.3095 -0.5204 H 1 noname 0.0238 50 H12 4.5012 8.3574 -0.5204 H 1 noname 0.0238 51 H13 3.7290 2.1689 -0.9253 H 1 noname 0.0633 52 H14 5.8787 2.4324 2.8243 H 1 noname 0.0626 53 H15 4.5714 0.5162 3.7907 H 1 noname 0.0622 54 H16 2.8241 -0.5956 2.3759 H 1 noname 0.0629 55 H17 0.7643 -0.4635 1.4398 H 1 noname 0.0645 56 H18 -0.9764 -1.3477 -0.0469 H 1 noname 0.0632 57 H19 0.7592 1.4687 -5.8090 H 1 noname 0.0493 58 H20 0.6187 -1.8582 -7.5139 H 1 noname 0.0459 59 H21 -0.5543 -2.2694 -6.0929 H 1 noname 0.0459 60 H22 -1.4337 -3.6175 -2.8452 H 1 noname 0.0492 61 H23 -3.6269 -0.8291 -1.6614 H 1 noname 0.0459 62 H24 -2.6233 0.1201 -2.9483 H 1 noname 0.0459 63 H25 -0.6322 2.2136 -7.4947 H 1 noname 0.0582 64 H26 0.2126 1.0634 -8.7307 H 1 noname 0.0582 65 H27 2.9152 0.7122 -6.5576 H 1 noname 0.0247 66 H28 2.2174 -0.1513 -7.9489 H 1 noname 0.0247 67 H29 2.2868 1.6273 -7.9489 H 1 noname 0.0247 68 H30 -1.2180 -1.4162 -8.6851 H 1 noname 0.0580 69 H31 -2.2766 -1.3234 -7.1247 H 1 noname 0.0580 70 H32 -3.4930 -4.5778 -3.2834 H 1 noname 0.0582 71 H33 -4.3105 -3.5934 -1.8952 H 1 noname 0.0582 72 H34 -2.0686 -4.5357 -0.6212 H 1 noname 0.0247 73 H35 -1.1528 -3.0244 -0.4078 H 1 noname 0.0247 74 H36 -2.9239 -3.0244 -0.2303 H 1 noname 0.0247 75 H37 -5.0274 -0.8845 -3.5464 H 1 noname 0.0580 76 H38 -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 4 8 1 8 5 9 1 9 9 10 2 10 9 11 1 11 10 12 1 12 11 13 2 13 12 14 1 14 12 15 2 15 13 15 1 16 14 16 2 17 14 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 27 25 1 30 25 28 1 31 29 26 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 34 38 1 42 36 38 1 43 4 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 6 44 1 49 7 45 1 50 7 46 1 51 7 47 1 52 8 48 1 53 8 49 1 54 8 50 1 55 10 51 1 56 11 52 1 57 13 53 1 58 15 54 1 59 17 55 1 60 19 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 31 64 1 69 32 65 1 70 32 66 1 71 32 67 1 72 33 68 1 73 33 69 1 74 34 70 1 75 34 71 1 76 35 72 1 77 35 73 1 78 35 74 1 79 36 75 1 80 36 76 1 @SUBSTRUCTURE 1 noname 1