@MOLECULE 150990 58 63 1 SMALL USER_CHARGES @ATOM 1 O1 0.0993 -3.1532 -2.4640 O.3 1 noname -0.3783 2 C1 -1.2053 -2.7057 -1.9830 C.3 1 noname 0.0625 3 C2 0.8858 -4.1322 -1.7169 C.3 1 noname 0.0600 4 C3 -1.3700 -2.6481 -0.4327 C.3 1 noname 0.0380 5 C4 0.3100 -4.5587 -0.3364 C.3 1 noname 0.0299 6 N1 -0.3064 -3.3833 0.2650 N.3 1 noname -0.0549 7 C5 -1.5567 -1.1417 -0.1213 C.3 1 noname -0.0468 8 C6 0.2241 -2.9281 1.4413 C.2 1 noname 0.0825 9 N2 1.5518 -2.7186 1.4139 N.2 1 noname -0.2681 10 N3 -0.4749 -2.5494 2.5536 N.2 1 noname -0.2599 11 C7 2.2377 -2.1936 2.4459 C.2 1 noname 0.0707 12 C8 0.1839 -1.9698 3.5974 C.2 1 noname 0.1131 13 N4 3.5504 -2.2198 2.2803 N.3 1 noname -0.0774 14 C9 1.5495 -1.7815 3.5803 C.2 1 noname -0.0237 15 N5 -0.2633 -1.4913 4.7499 N.3 1 noname 0.0234 16 C10 4.2093 -1.0640 1.7042 C.3 1 noname 0.0366 17 C11 4.0951 -3.5559 2.4132 C.3 1 noname 0.0285 18 N6 1.9578 -1.2259 4.7201 N.2 1 noname -0.2201 19 C12 0.8225 -1.0442 5.4231 C.2 1 noname -0.0263 20 C13 5.4608 -1.5155 0.8922 C.3 1 noname 0.0625 21 C14 4.6374 -0.0812 2.7970 C.3 1 noname -0.0469 22 C15 4.5493 -3.8982 0.9678 C.3 1 noname 0.0599 23 C16 0.7714 -0.4603 6.7037 C.2 1 noname -0.0017 24 O2 5.3634 -2.8663 0.3231 O.3 1 noname -0.3783 25 C17 2.0070 -0.0221 7.3275 C.2 1 noname 0.0056 26 C18 -0.5174 -0.3163 7.3568 C.2 1 noname -0.0304 27 C19 1.9224 0.5610 8.6161 C.2 1 noname 0.0719 28 C20 3.3362 -0.3541 7.0926 C.2 1 noname -0.0278 29 C21 -0.5402 0.2739 8.6443 C.2 1 noname -0.0011 30 N7 0.6675 0.6758 9.1975 N.2 1 noname -0.2493 31 N8 3.0885 1.1693 8.8727 N.3 1 noname -0.0381 32 C22 4.0314 0.5985 7.9493 C.2 1 noname -0.1129 33 H1 -1.2850 -1.6809 -2.3455 H 1 noname 0.0582 34 H2 -1.8970 -3.4668 -2.3442 H 1 noname 0.0582 35 H3 0.8724 -5.0209 -2.3479 H 1 noname 0.0580 36 H4 1.8269 -3.6199 -1.5170 H 1 noname 0.0580 37 H5 -2.1966 -3.2144 -0.0034 H 1 noname 0.0493 38 H6 -0.4985 -5.2692 -0.5087 H 1 noname 0.0459 39 H7 1.1434 -4.8282 0.3124 H 1 noname 0.0459 40 H8 -1.5750 -0.9934 0.9585 H 1 noname 0.0247 41 H9 -0.7299 -0.5765 -0.5516 H 1 noname 0.0247 42 H10 -2.4963 -0.7954 -0.5516 H 1 noname 0.0247 43 H11 -1.2271 -1.4716 5.0513 H 1 noname 0.1559 44 H12 3.4533 -0.6017 1.0695 H 1 noname 0.0492 45 H13 4.9729 -3.4809 3.0549 H 1 noname 0.0459 46 H14 3.2700 -4.2111 2.6927 H 1 noname 0.0459 47 H15 5.5287 -0.8580 0.0255 H 1 noname 0.0582 48 H16 6.2899 -1.5750 1.5974 H 1 noname 0.0582 49 H17 4.9796 -0.6358 3.6707 H 1 noname 0.0247 50 H18 5.4473 0.5460 2.4246 H 1 noname 0.0247 51 H19 3.7900 0.5460 3.0738 H 1 noname 0.0247 52 H20 5.2110 -4.7612 1.0416 H 1 noname 0.0580 53 H21 3.6469 -3.9538 0.3588 H 1 noname 0.0580 54 H22 -1.4468 -0.6439 6.8911 H 1 noname 0.0646 55 H23 3.7199 -1.1315 6.4320 H 1 noname 0.0643 56 H24 -1.4682 0.4159 9.1982 H 1 noname 0.0840 57 H25 3.2225 1.8768 9.5809 H 1 noname 0.1537 58 H26 5.0921 0.8457 7.9060 H 1 noname 0.0789 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 2 15 12 15 1 16 12 14 1 17 16 13 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 1 24 18 19 2 25 19 23 1 26 20 24 1 27 22 24 1 28 23 25 2 29 23 26 1 30 25 27 1 31 25 28 1 32 26 29 2 33 27 30 2 34 27 31 1 35 28 32 2 36 29 30 1 37 31 32 1 38 2 33 1 39 2 34 1 40 3 35 1 41 3 36 1 42 4 37 1 43 5 38 1 44 5 39 1 45 7 40 1 46 7 41 1 47 7 42 1 48 15 43 1 49 16 44 1 50 17 45 1 51 17 46 1 52 20 47 1 53 20 48 1 54 21 49 1 55 21 50 1 56 21 51 1 57 22 52 1 58 22 53 1 59 26 54 1 60 28 55 1 61 29 56 1 62 31 57 1 63 32 58 1 @SUBSTRUCTURE 1 noname 1