@MOLECULE 174443 75 80 1 SMALL USER_CHARGES @ATOM 1 O1 4.5877 3.6627 -0.6356 O.2 1 noname -0.2961 2 C1 5.1830 3.3374 0.4143 C.2 1 noname 0.0128 3 N1 6.6381 3.2811 0.5369 N.3 1 noname -0.0756 4 C2 4.5060 2.9751 1.6423 C.2 1 noname -0.0028 5 C3 7.2508 3.9434 -0.6400 C.3 1 noname 0.0187 6 C4 3.1871 2.5223 1.3925 C.2 1 noname 0.0084 7 C5 5.0601 2.9803 2.9625 C.2 1 noname -0.0089 8 C6 8.7593 3.4825 -0.6567 C.3 1 noname -0.0136 9 C7 7.0105 5.5085 -0.6849 C.3 1 noname -0.0136 10 C8 2.4203 2.0133 2.4744 C.2 1 noname -0.0144 11 C9 4.3302 2.4736 4.0608 C.2 1 noname -0.0377 12 C10 9.8059 4.6285 -0.8582 C.3 1 noname 0.0482 13 C11 8.1259 6.2990 0.0454 C.3 1 noname 0.0482 14 C12 1.0938 1.5926 2.1642 C.2 1 noname 0.0304 15 C13 3.0203 1.9816 3.7917 C.2 1 noname -0.0176 16 O2 9.4800 5.9588 -0.3628 O.3 1 noname -0.3811 17 N2 0.7547 1.1298 0.9033 N.2 1 noname -0.2025 18 C14 0.0762 1.6932 3.1535 C.2 1 noname -0.0085 19 C15 -0.5032 0.7594 0.5428 C.2 1 noname 0.0516 20 C16 -1.2259 1.3189 2.8376 C.2 1 noname -0.0132 21 N3 -0.8213 0.3413 -0.7267 N.2 1 noname -0.2299 22 C17 -1.5227 0.8476 1.5401 C.2 1 noname -0.0101 23 C18 -2.0986 -0.0230 -1.0664 C.2 1 noname 0.0954 24 C19 -2.8305 0.4790 1.1624 C.2 1 noname 0.0568 25 N4 -3.0398 0.0521 -0.1000 N.2 1 noname -0.2366 26 N5 -2.5335 -0.4031 -2.3208 N.3 1 noname -0.0528 27 N6 -3.9398 0.5951 1.9316 N.3 1 noname -0.0852 28 C20 -2.1363 0.3764 -3.4898 C.3 1 noname 0.0380 29 C21 -3.5646 -1.4399 -2.4216 C.3 1 noname 0.0299 30 C22 -4.3500 -0.5127 2.7869 C.3 1 noname 0.0365 31 C23 -4.7658 1.7522 1.6487 C.3 1 noname 0.0284 32 C24 -3.3629 0.6991 -4.4107 C.3 1 noname 0.0625 33 C25 -1.0654 -0.3286 -4.3376 C.3 1 noname -0.0468 34 C26 -4.8052 -0.8887 -3.1972 C.3 1 noname 0.0600 35 C27 -5.8991 -0.6493 2.8400 C.3 1 noname 0.0625 36 C28 -3.8378 -0.4256 4.2352 C.3 1 noname -0.0469 37 C29 -6.1493 1.2327 1.1624 C.3 1 noname 0.0599 38 O3 -4.6198 0.4650 -3.7123 O.3 1 noname -0.3783 39 O4 -6.5534 -0.0848 1.6631 O.3 1 noname -0.3783 40 H1 7.1364 2.8560 1.3057 H 1 noname 0.1316 41 H2 6.7280 3.5910 -1.5292 H 1 noname 0.0471 42 H3 2.7699 2.5647 0.3864 H 1 noname 0.0637 43 H4 6.0598 3.3789 3.1352 H 1 noname 0.0630 44 H5 8.9564 3.0830 0.3381 H 1 noname 0.0306 45 H6 8.8616 2.8407 -1.5318 H 1 noname 0.0306 46 H7 7.0769 5.8029 -1.7323 H 1 noname 0.0306 47 H8 6.0966 5.6986 -0.1222 H 1 noname 0.0306 48 H9 4.7557 2.4628 5.0643 H 1 noname 0.0623 49 H10 10.6819 4.3506 -0.2721 H 1 noname 0.0566 50 H11 9.8950 4.7769 -1.9344 H 1 noname 0.0566 51 H12 8.0114 7.3446 -0.2404 H 1 noname 0.0566 52 H13 8.0799 6.0130 1.0962 H 1 noname 0.0566 53 H14 2.4556 1.5650 4.6257 H 1 noname 0.0629 54 H15 0.2950 2.0583 4.1570 H 1 noname 0.0645 55 H16 -2.0039 1.3940 3.5973 H 1 noname 0.0632 56 H17 -1.7117 1.2684 -3.0293 H 1 noname 0.0493 57 H18 -3.1219 -2.2336 -3.0233 H 1 noname 0.0459 58 H19 -3.8758 -1.6419 -1.3968 H 1 noname 0.0459 59 H20 -3.8582 -1.3429 2.2800 H 1 noname 0.0492 60 H21 -4.9066 2.2614 2.6021 H 1 noname 0.0459 61 H22 -4.2835 2.2705 0.8199 H 1 noname 0.0459 62 H23 -3.3489 1.7689 -4.6190 H 1 noname 0.0582 63 H24 -3.3576 -0.0164 -5.2330 H 1 noname 0.0582 64 H25 -0.3388 -0.8069 -3.6809 H 1 noname 0.0247 65 H26 -1.5383 -1.0827 -4.9666 H 1 noname 0.0247 66 H27 -0.5596 0.4040 -4.9666 H 1 noname 0.0247 67 H28 -4.9286 -1.5060 -4.0870 H 1 noname 0.0580 68 H29 -5.6200 -0.7994 -2.4786 H 1 noname 0.0580 69 H30 -6.1313 -1.7137 2.8065 H 1 noname 0.0582 70 H31 -6.2491 -0.0411 3.6741 H 1 noname 0.0582 71 H32 -3.6975 -1.4311 4.6320 H 1 noname 0.0247 72 H33 -2.8875 0.1079 4.2531 H 1 noname 0.0247 73 H34 -4.5656 0.1079 4.8465 H 1 noname 0.0247 74 H35 -6.8970 1.9134 1.5694 H 1 noname 0.0580 75 H36 -6.0675 1.0945 0.0842 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 15 1 16 12 16 1 17 13 16 1 18 14 17 2 19 14 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 23 26 1 29 24 27 1 30 24 25 1 31 28 26 1 32 26 29 1 33 30 27 1 34 27 31 1 35 28 32 1 36 28 33 1 37 29 34 1 38 30 35 1 39 30 36 1 40 31 37 1 41 32 38 1 42 34 38 1 43 35 39 1 44 37 39 1 45 3 40 1 46 5 41 1 47 6 42 1 48 7 43 1 49 8 44 1 50 8 45 1 51 9 46 1 52 9 47 1 53 11 48 1 54 12 49 1 55 12 50 1 56 13 51 1 57 13 52 1 58 15 53 1 59 18 54 1 60 20 55 1 61 28 56 1 62 29 57 1 63 29 58 1 64 30 59 1 65 31 60 1 66 31 61 1 67 32 62 1 68 32 63 1 69 33 64 1 70 33 65 1 71 33 66 1 72 34 67 1 73 34 68 1 74 35 69 1 75 35 70 1 76 36 71 1 77 36 72 1 78 36 73 1 79 37 74 1 80 37 75 1 @SUBSTRUCTURE 1 noname 1