@MOLECULE 227494 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 0.0693 -3.5223 -2.3651 O.3 1 noname -0.3783 2 C1 -0.9830 -2.6236 -1.9105 C.3 1 noname 0.0628 3 C2 0.3422 -4.7235 -1.5768 C.3 1 noname 0.0600 4 C3 -0.8308 -2.2474 -0.4001 C.3 1 noname 0.0406 5 C4 0.0450 -4.6099 -0.0492 C.3 1 noname 0.0299 6 N1 -0.0038 -3.2023 0.3343 N.3 1 noname -0.0547 7 C5 -2.2309 -2.0805 0.2046 C.3 1 noname -0.0377 8 C6 0.8925 -2.7354 1.2626 C.2 1 noname 0.0825 9 C7 -2.9776 -0.9699 -0.5368 C.3 1 noname -0.0638 10 N2 2.1765 -3.1766 1.1271 N.2 1 noname -0.2680 11 N3 0.6354 -1.8268 2.2599 N.2 1 noname -0.2600 12 C8 3.2328 -2.7941 1.8699 C.2 1 noname 0.0707 13 C9 1.6388 -1.4252 3.0762 C.2 1 noname 0.1125 14 N4 4.4513 -3.2267 1.4680 N.3 1 noname -0.0774 15 C10 2.9349 -1.8962 2.9027 C.2 1 noname -0.0237 16 N5 1.6166 -0.5738 4.0944 N.3 1 noname 0.0229 17 C11 5.0757 -4.3773 2.0937 C.3 1 noname 0.0366 18 C12 4.9925 -2.6025 0.2862 C.3 1 noname 0.0285 19 N6 3.7067 -1.3317 3.8101 N.2 1 noname -0.2205 20 C13 2.9008 -0.5299 4.5380 C.2 1 noname -0.0265 21 C14 5.6601 -5.3669 1.0276 C.3 1 noname 0.0625 22 C15 6.2152 -3.9502 3.0301 C.3 1 noname -0.0469 23 C16 5.1923 -3.6850 -0.8096 C.3 1 noname 0.0599 24 C17 3.3539 0.2567 5.6234 C.2 1 noname -0.0038 25 O2 5.3556 -5.0691 -0.3646 O.3 1 noname -0.3783 26 C18 4.7336 0.2496 6.0270 C.2 1 noname -0.0145 27 C19 2.4480 1.0893 6.3610 C.2 1 noname -0.0250 28 C20 5.1677 1.0335 7.1061 C.2 1 noname -0.0814 29 C21 5.8628 -0.4389 5.5310 C.2 1 noname -0.0316 30 C22 2.8978 1.8830 7.4565 C.2 1 noname -0.0407 31 N7 6.4973 0.8420 7.2715 N.3 1 noname -0.0765 32 C23 4.2655 1.8637 7.8419 C.2 1 noname -0.0371 33 C24 6.9281 -0.0391 6.3334 C.2 1 noname -0.1104 34 H1 -0.8411 -1.7117 -2.4906 H 1 noname 0.0583 35 H2 -1.9040 -3.1973 -2.0135 H 1 noname 0.0583 36 H3 -0.3480 -5.4666 -1.9762 H 1 noname 0.0580 37 H4 1.4178 -4.8693 -1.6771 H 1 noname 0.0580 38 H5 -0.2589 -1.3294 -0.2650 H 1 noname 0.0496 39 H6 -0.9587 -4.9968 0.1267 H 1 noname 0.0459 40 H7 0.8937 -5.0313 0.4896 H 1 noname 0.0459 41 H8 -2.7714 -3.0066 0.0092 H 1 noname 0.0280 42 H9 -2.0929 -1.7358 1.2295 H 1 noname 0.0280 43 H10 -3.4328 -0.2928 0.1860 H 1 noname 0.0231 44 H11 -2.2774 -0.4162 -1.1623 H 1 noname 0.0231 45 H12 -3.7546 -1.4093 -1.1623 H 1 noname 0.0231 46 H13 0.8120 -0.0765 4.4483 H 1 noname 0.1559 47 H14 4.2535 -4.8171 2.6583 H 1 noname 0.0492 48 H15 4.2243 -1.9097 -0.0574 H 1 noname 0.0459 49 H16 5.9742 -2.2278 0.5759 H 1 noname 0.0459 50 H17 6.7454 -5.2807 1.0801 H 1 noname 0.0582 51 H18 5.1811 -6.3311 1.1975 H 1 noname 0.0582 52 H19 5.8980 -4.0691 4.0662 H 1 noname 0.0247 53 H20 7.0906 -4.5726 2.8445 H 1 noname 0.0247 54 H21 6.4660 -2.9058 2.8445 H 1 noname 0.0247 55 H22 4.2705 -3.7056 -1.3910 H 1 noname 0.0580 56 H23 6.1395 -3.4552 -1.2977 H 1 noname 0.0580 57 H24 1.3946 1.1196 6.0828 H 1 noname 0.0630 58 H25 5.9038 -1.1386 4.6962 H 1 noname 0.0643 59 H26 2.1917 2.5083 8.0029 H 1 noname 0.0623 60 H27 7.0713 1.2824 7.9763 H 1 noname 0.1522 61 H28 4.6130 2.4693 8.6789 H 1 noname 0.0642 62 H29 7.9619 -0.3717 6.2397 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 7 9 1 10 8 10 2 11 8 11 1 12 10 12 1 13 11 13 2 14 12 14 1 15 12 15 2 16 13 16 1 17 13 15 1 18 17 14 1 19 14 18 1 20 15 19 1 21 16 20 1 22 17 21 1 23 17 22 1 24 18 23 1 25 19 20 2 26 20 24 1 27 21 25 1 28 23 25 1 29 24 26 2 30 24 27 1 31 26 28 1 32 26 29 1 33 27 30 2 34 28 31 1 35 28 32 2 36 29 33 2 37 30 32 1 38 31 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 9 43 1 49 9 44 1 50 9 45 1 51 16 46 1 52 17 47 1 53 18 48 1 54 18 49 1 55 21 50 1 56 21 51 1 57 22 52 1 58 22 53 1 59 22 54 1 60 23 55 1 61 23 56 1 62 27 57 1 63 29 58 1 64 30 59 1 65 31 60 1 66 32 61 1 67 33 62 1 @SUBSTRUCTURE 1 noname 1