@MOLECULE 174421 60 65 1 SMALL USER_CHARGES @ATOM 1 O1 4.9810 3.4013 -1.1062 O.3 1 noname -0.3783 2 C1 3.9222 3.7329 -0.1622 C.3 1 noname 0.0625 3 C2 4.5741 2.6810 -2.3111 C.3 1 noname 0.0600 4 C3 3.1626 2.4443 0.2909 C.3 1 noname 0.0380 5 C4 3.5285 1.5539 -2.0536 C.3 1 noname 0.0299 6 N1 3.4632 1.3231 -0.6266 N.3 1 noname -0.0528 7 C5 3.4922 2.2948 1.7943 C.3 1 noname -0.0468 8 C6 3.7509 0.0462 -0.2319 C.2 1 noname 0.0954 9 N2 4.8551 -0.6128 -0.6728 N.2 1 noname -0.2299 10 N3 2.9250 -0.5747 0.6409 N.2 1 noname -0.2365 11 C7 5.1633 -1.8501 -0.2156 C.2 1 noname 0.0520 12 C8 3.1518 -1.8187 1.1324 C.2 1 noname 0.0570 13 N4 6.2902 -2.4742 -0.6484 N.2 1 noname -0.2019 14 C9 4.3320 -2.4939 0.7475 C.2 1 noname -0.0100 15 N5 2.1937 -2.2811 1.9952 N.3 1 noname -0.0852 16 C10 6.6999 -3.7082 -0.1812 C.2 1 noname 0.0314 17 C11 4.7193 -3.7530 1.2743 C.2 1 noname -0.0127 18 C12 2.3145 -2.2273 3.4594 C.3 1 noname 0.0365 19 C13 0.9849 -2.7560 1.3593 C.3 1 noname 0.0284 20 C14 7.9002 -4.3057 -0.6919 C.2 1 noname -0.0280 21 C15 5.9042 -4.3500 0.8148 C.2 1 noname -0.0079 22 C16 0.9535 -1.8830 4.1465 C.3 1 noname 0.0625 23 C17 3.3744 -1.2744 4.0585 C.3 1 noname -0.0469 24 C18 -0.2369 -1.9724 1.9262 C.3 1 noname 0.0599 25 C19 8.9807 -3.4893 -1.1527 C.2 1 noname 0.0168 26 C20 8.0335 -5.7281 -0.8250 C.2 1 noname -0.0084 27 O2 -0.0516 -1.3492 3.2359 O.3 1 noname -0.3783 28 N6 10.1443 -4.0556 -1.6110 N.2 1 noname -0.2488 29 C21 9.1864 -6.2555 -1.4360 C.2 1 noname -0.0053 30 C22 10.2576 -5.4127 -1.7114 C.2 1 noname 0.0667 31 C23 9.5007 -7.5317 -1.8665 C.2 1 noname -0.0325 32 N7 11.2535 -6.1547 -2.2016 N.3 1 noname -0.0410 33 C24 10.8017 -7.4316 -2.3603 C.2 1 noname -0.1141 34 H1 4.4331 4.1413 0.7098 H 1 noname 0.0582 35 H2 3.2216 4.3517 -0.7229 H 1 noname 0.0582 36 H3 4.0854 3.4346 -2.9286 H 1 noname 0.0580 37 H4 5.4855 2.1967 -2.6614 H 1 noname 0.0580 38 H5 2.0776 2.4303 0.1872 H 1 noname 0.0493 39 H6 2.5451 1.9270 -2.3400 H 1 noname 0.0459 40 H7 3.9080 0.6289 -2.4876 H 1 noname 0.0459 41 H8 3.5484 1.2368 2.0505 H 1 noname 0.0247 42 H9 4.4496 2.7711 2.0055 H 1 noname 0.0247 43 H10 2.7109 2.7711 2.3867 H 1 noname 0.0247 44 H11 4.1117 -4.2574 2.0257 H 1 noname 0.0632 45 H12 2.6615 -3.2501 3.6059 H 1 noname 0.0492 46 H13 1.0906 -2.5010 0.3048 H 1 noname 0.0459 47 H14 0.8873 -3.7990 1.6606 H 1 noname 0.0459 48 H15 6.2063 -5.3110 1.2310 H 1 noname 0.0645 49 H16 0.5272 -2.8210 4.5023 H 1 noname 0.0582 50 H17 1.1443 -1.0705 4.8475 H 1 noname 0.0582 51 H18 3.3274 -1.3167 5.1466 H 1 noname 0.0247 52 H19 4.3666 -1.5793 3.7255 H 1 noname 0.0247 53 H20 3.1766 -0.2555 3.7255 H 1 noname 0.0247 54 H21 -0.4059 -1.1307 1.2546 H 1 noname 0.0580 55 H22 -1.0270 -2.7048 2.0916 H 1 noname 0.0580 56 H23 8.9152 -2.4013 -1.1548 H 1 noname 0.0847 57 H24 7.2609 -6.4064 -0.4629 H 1 noname 0.0637 58 H25 8.8660 -8.4170 -1.8258 H 1 noname 0.0643 59 H26 12.1797 -5.8125 -2.4138 H 1 noname 0.1537 60 H27 11.3835 -8.2377 -2.8073 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 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 29 31 1 35 29 30 1 36 30 32 1 37 31 33 2 38 32 33 1 39 2 34 1 40 2 35 1 41 3 36 1 42 3 37 1 43 4 38 1 44 5 39 1 45 5 40 1 46 7 41 1 47 7 42 1 48 7 43 1 49 17 44 1 50 18 45 1 51 19 46 1 52 19 47 1 53 21 48 1 54 22 49 1 55 22 50 1 56 23 51 1 57 23 52 1 58 23 53 1 59 24 54 1 60 24 55 1 61 25 56 1 62 26 57 1 63 31 58 1 64 32 59 1 65 33 60 1 @SUBSTRUCTURE 1 noname 1