@MOLECULE 227500 65 70 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 0.0631 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 0.0431 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 -0.0545 7 C5 -2.2309 -2.0805 0.2046 C.3 1 noname -0.0287 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 -0.0612 10 C8 -2.1066 -1.7117 1.6843 C.3 1 noname -0.0612 11 N2 2.1765 -3.1766 1.1271 N.2 1 noname -0.2680 12 N3 0.6354 -1.8268 2.2599 N.2 1 noname -0.2600 13 C9 3.2328 -2.7941 1.8699 C.2 1 noname 0.0707 14 C10 1.6388 -1.4252 3.0762 C.2 1 noname 0.1125 15 N4 4.4513 -3.2267 1.4680 N.3 1 noname -0.0774 16 C11 2.9349 -1.8962 2.9027 C.2 1 noname -0.0237 17 N5 1.6166 -0.5738 4.0944 N.3 1 noname 0.0229 18 C12 5.0757 -4.3773 2.0937 C.3 1 noname 0.0366 19 C13 4.9925 -2.6025 0.2862 C.3 1 noname 0.0285 20 N6 3.7067 -1.3317 3.8101 N.2 1 noname -0.2205 21 C14 2.9008 -0.5299 4.5380 C.2 1 noname -0.0265 22 C15 5.6601 -5.3669 1.0276 C.3 1 noname 0.0625 23 C16 6.2152 -3.9502 3.0301 C.3 1 noname -0.0469 24 C17 5.1923 -3.6850 -0.8096 C.3 1 noname 0.0599 25 C18 3.3539 0.2567 5.6234 C.2 1 noname -0.0038 26 O2 5.3556 -5.0691 -0.3646 O.3 1 noname -0.3783 27 C19 4.7336 0.2496 6.0270 C.2 1 noname -0.0145 28 C20 2.4480 1.0893 6.3610 C.2 1 noname -0.0250 29 C21 5.1677 1.0335 7.1061 C.2 1 noname -0.0814 30 C22 5.8628 -0.4389 5.5310 C.2 1 noname -0.0316 31 C23 2.8978 1.8830 7.4565 C.2 1 noname -0.0407 32 N7 6.4973 0.8420 7.2715 N.3 1 noname -0.0765 33 C24 4.2655 1.8637 7.8419 C.2 1 noname -0.0371 34 C25 6.9281 -0.0391 6.3334 C.2 1 noname -0.1104 35 H1 -0.8411 -1.7117 -2.4906 H 1 noname 0.0583 36 H2 -1.9040 -3.1973 -2.0135 H 1 noname 0.0583 37 H3 -0.3480 -5.4666 -1.9762 H 1 noname 0.0580 38 H4 1.4178 -4.8693 -1.6771 H 1 noname 0.0580 39 H5 -0.2589 -1.3294 -0.2650 H 1 noname 0.0498 40 H6 -0.9587 -4.9968 0.1267 H 1 noname 0.0459 41 H7 0.8937 -5.0313 0.4896 H 1 noname 0.0459 42 H8 -2.7843 -3.0147 0.1096 H 1 noname 0.0314 43 H9 -3.4328 -0.2928 0.1860 H 1 noname 0.0234 44 H10 -2.2774 -0.4162 -1.1623 H 1 noname 0.0234 45 H11 -3.7546 -1.4093 -1.1623 H 1 noname 0.0234 46 H12 -2.0564 -2.6215 2.2825 H 1 noname 0.0234 47 H13 -1.2006 -1.1255 1.8378 H 1 noname 0.0234 48 H14 -2.9744 -1.1255 1.9868 H 1 noname 0.0234 49 H15 0.8120 -0.0765 4.4483 H 1 noname 0.1559 50 H16 4.2535 -4.8171 2.6583 H 1 noname 0.0492 51 H17 4.2243 -1.9097 -0.0574 H 1 noname 0.0459 52 H18 5.9742 -2.2278 0.5759 H 1 noname 0.0459 53 H19 6.7454 -5.2807 1.0801 H 1 noname 0.0582 54 H20 5.1811 -6.3311 1.1975 H 1 noname 0.0582 55 H21 5.8980 -4.0691 4.0662 H 1 noname 0.0247 56 H22 7.0906 -4.5726 2.8445 H 1 noname 0.0247 57 H23 6.4660 -2.9058 2.8445 H 1 noname 0.0247 58 H24 4.2705 -3.7056 -1.3910 H 1 noname 0.0580 59 H25 6.1395 -3.4552 -1.2977 H 1 noname 0.0580 60 H26 1.3946 1.1196 6.0828 H 1 noname 0.0630 61 H27 5.9038 -1.1386 4.6962 H 1 noname 0.0643 62 H28 2.1917 2.5083 8.0029 H 1 noname 0.0623 63 H29 7.0713 1.2824 7.9763 H 1 noname 0.1522 64 H30 4.6130 2.4693 8.6789 H 1 noname 0.0642 65 H31 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 7 10 1 11 8 11 2 12 8 12 1 13 11 13 1 14 12 14 2 15 13 15 1 16 13 16 2 17 14 17 1 18 14 16 1 19 18 15 1 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 18 23 1 25 19 24 1 26 20 21 2 27 21 25 1 28 22 26 1 29 24 26 1 30 25 27 2 31 25 28 1 32 27 29 1 33 27 30 1 34 28 31 2 35 29 32 1 36 29 33 2 37 30 34 2 38 31 33 1 39 32 34 1 40 2 35 1 41 2 36 1 42 3 37 1 43 3 38 1 44 4 39 1 45 5 40 1 46 5 41 1 47 7 42 1 48 9 43 1 49 9 44 1 50 9 45 1 51 10 46 1 52 10 47 1 53 10 48 1 54 17 49 1 55 18 50 1 56 19 51 1 57 19 52 1 58 22 53 1 59 22 54 1 60 23 55 1 61 23 56 1 62 23 57 1 63 24 58 1 64 24 59 1 65 28 60 1 66 30 61 1 67 31 62 1 68 32 63 1 69 33 64 1 70 34 65 1 @SUBSTRUCTURE 1 noname 1