@MOLECULE 50092771 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 -4.2006 -3.3528 2.9425 O.2 1 noname -0.2677 2 C1 -4.1549 -2.6723 3.9900 C.2 1 noname 0.1484 3 N1 -3.1525 -1.6555 4.2006 N.3 1 noname -0.0938 4 C2 -5.1755 -2.8689 5.1487 C.3 1 noname 0.0760 5 C3 -3.2633 -0.6883 5.2095 C.2 1 noname 0.0578 6 C4 -1.9672 -1.8118 3.4338 C.3 1 noname 0.0153 7 N2 -5.1591 -1.8153 6.1255 N.3 1 noname -0.0862 8 N3 -2.3666 0.3326 5.3953 N.2 1 noname -0.2079 9 C5 -4.2859 -0.7703 6.1707 C.2 1 noname 0.0752 10 C6 -0.9084 -2.6826 4.1583 C.3 1 noname -0.0274 11 C7 -2.4067 1.2810 6.3817 C.2 1 noname 0.0187 12 N4 -4.3903 0.1733 7.1508 N.2 1 noname -0.2382 13 C8 0.3205 -2.9846 3.2299 C.3 1 noname -0.0467 14 C9 -0.5818 -2.1516 5.5977 C.3 1 noname -0.0467 15 C10 -1.3728 2.2878 6.4365 C.2 1 noname 0.0065 16 C11 -3.5029 1.2021 7.2878 C.2 1 noname 0.0313 17 C12 1.7172 -3.0667 3.9539 C.3 1 noname -0.0264 18 C13 0.6819 -1.2431 5.6650 C.3 1 noname -0.0264 19 C14 -0.6397 2.6389 5.2642 C.2 1 noname 0.0259 20 C15 -1.0281 2.9868 7.6509 C.2 1 noname -0.0113 21 C16 1.9245 -1.9710 5.0535 C.3 1 noname 0.0573 22 N5 0.3185 3.6294 5.3387 N.2 1 noname -0.2322 23 C17 -0.0425 4.0015 7.7260 C.2 1 noname -0.0041 24 O2 2.7276 -2.4967 6.1001 O.3 1 noname -0.3813 25 C18 0.6178 4.3033 6.5037 C.2 1 noname 0.0243 26 C19 3.9888 -2.8880 5.5780 C.3 1 noname 0.0359 27 C20 1.6355 5.3499 6.4815 C.3 1 noname 0.1010 28 O3 1.2453 6.3703 5.5744 O.3 1 noname -0.3840 29 C21 2.9713 4.7531 6.0340 C.3 1 noname -0.0306 30 C22 1.7864 5.9442 7.8833 C.3 1 noname -0.0306 31 H1 -6.1738 -2.8166 4.7141 H 1 noname 0.0529 32 H2 -4.8688 -3.7550 5.7044 H 1 noname 0.0529 33 H3 -2.2874 -2.3508 2.5422 H 1 noname 0.0443 34 H4 -1.5638 -0.8030 3.3453 H 1 noname 0.0443 35 H5 -5.8428 -1.8085 6.8689 H 1 noname 0.1303 36 H6 -1.3502 -3.6608 4.3482 H 1 noname 0.0316 37 H7 0.1410 -3.9819 2.8283 H 1 noname 0.0271 38 H8 0.3907 -2.1304 2.5565 H 1 noname 0.0271 39 H9 -1.4191 -1.5127 5.8784 H 1 noname 0.0271 40 H10 -0.3439 -3.0319 6.1948 H 1 noname 0.0271 41 H11 -3.6624 1.9281 8.0851 H 1 noname 0.0863 42 H12 1.7256 -4.0204 4.4817 H 1 noname 0.0293 43 H13 2.4646 -2.8613 3.1875 H 1 noname 0.0293 44 H14 0.4784 -0.3849 5.0246 H 1 noname 0.0293 45 H15 0.8983 -1.0946 6.7229 H 1 noname 0.0293 46 H16 -0.8124 2.1479 4.3066 H 1 noname 0.0846 47 H17 -1.5476 2.7309 8.5743 H 1 noname 0.0630 48 H18 2.4949 -1.1833 4.5612 H 1 noname 0.0602 49 H19 0.1915 4.5142 8.6590 H 1 noname 0.0643 50 H20 4.6724 -3.1000 6.4001 H 1 noname 0.0529 51 H21 3.8674 -3.7821 4.9666 H 1 noname 0.0529 52 H22 4.3948 -2.0821 4.9666 H 1 noname 0.0529 53 H23 0.9509 7.1404 6.0662 H 1 noname 0.2113 54 H24 3.5629 4.4887 6.9105 H 1 noname 0.0263 55 H25 2.7882 3.8601 5.4364 H 1 noname 0.0263 56 H26 3.5143 5.4852 5.4364 H 1 noname 0.0263 57 H27 1.8650 5.1383 8.6131 H 1 noname 0.0263 58 H28 2.6858 6.5588 7.9225 H 1 noname 0.0263 59 H29 0.9161 6.5588 8.1131 H 1 noname 0.0263 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 10 6 1 10 7 9 1 11 8 11 1 12 9 12 2 13 10 13 1 14 10 14 1 15 11 15 1 16 11 16 2 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 2 21 15 20 1 22 21 17 1 23 18 21 1 24 19 22 1 25 20 23 2 26 21 24 1 27 22 25 2 28 23 25 1 29 24 26 1 30 25 27 1 31 27 28 1 32 27 29 1 33 27 30 1 34 4 31 1 35 4 32 1 36 6 33 1 37 6 34 1 38 7 35 1 39 10 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 20 47 1 51 21 48 1 52 23 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 30 58 1 62 30 59 1 @SUBSTRUCTURE 1 noname 1