@MOLECULE 50303285 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 2.7564 4.2274 -9.8063 O.2 1 noname -0.2543 2 C1 1.5682 4.6144 -9.8353 C.2 1 noname 0.1206 3 N1 1.0956 5.1808 -11.0202 N.3 1 noname -0.1246 4 N2 0.8011 4.4517 -8.6806 N.3 1 noname -0.1234 5 C2 1.9675 5.2879 -12.0560 C.2 1 noname -0.0233 6 C3 1.4268 3.9883 -7.5771 C.2 1 noname -0.0033 7 C4 1.3863 5.8390 -13.2356 C.2 1 noname 0.0185 8 C5 3.3664 4.9196 -12.1012 C.2 1 noname -0.0188 9 C6 2.8305 4.1933 -7.2647 C.2 1 noname -0.0218 10 C7 0.5287 3.2512 -6.7577 C.2 1 noname -0.0218 11 N3 2.2150 5.9696 -14.3147 N.2 1 noname -0.2600 12 C8 4.2149 5.0594 -13.2261 C.2 1 noname -0.0282 13 C9 3.3445 3.6205 -6.0992 C.2 1 noname -0.0118 14 C10 1.0563 2.6947 -5.5800 C.2 1 noname -0.0118 15 C11 3.5428 5.6158 -14.3469 C.2 1 noname 0.0235 16 C12 2.4494 2.8804 -5.2696 C.2 1 noname -0.0180 17 N4 4.2309 5.8032 -15.4814 N.3 1 noname -0.1122 18 C13 2.9966 2.3371 -4.0812 C.2 1 noname 0.0745 19 C14 4.2174 7.1723 -15.8185 C.3 1 noname -0.0101 20 N5 2.2053 1.6707 -3.1854 N.2 1 noname -0.2585 21 N6 4.3205 2.4933 -3.7600 N.2 1 noname -0.2430 22 C15 2.6217 1.1546 -1.9910 C.2 1 noname 0.0576 23 C16 4.8215 1.9726 -2.6247 C.2 1 noname 0.1130 24 N7 1.6902 0.6797 -1.0919 N.3 1 noname -0.0865 25 C17 4.0093 1.2825 -1.7514 C.2 1 noname -0.0170 26 N8 6.0660 2.0283 -2.1584 N.3 1 noname 0.0463 27 C18 0.3930 1.3748 -1.0078 C.3 1 noname 0.0310 28 C19 2.0532 -0.4207 -0.1990 C.3 1 noname 0.0310 29 C20 4.8610 0.9087 -0.7238 C.2 1 noname 0.0332 30 N9 6.0765 1.3877 -1.0321 N.2 1 noname -0.2893 31 C21 7.1647 2.6635 -2.7727 C.3 1 noname -0.0146 32 C22 -0.3556 1.0895 0.3431 C.3 1 noname 0.0713 33 C23 1.2007 -0.4292 1.1181 C.3 1 noname 0.0713 34 C24 7.7117 3.7486 -1.8430 C.3 1 noname -0.0473 35 O2 0.6457 0.8880 1.3705 O.3 1 noname -0.3721 36 C25 -1.0908 -0.2681 0.3292 C.3 1 noname -0.0229 37 C26 -0.0702 -1.2659 0.9195 C.3 1 noname -0.0229 38 H1 0.1451 5.5056 -11.1257 H 1 noname 0.1385 39 H2 -0.1855 4.6648 -8.6444 H 1 noname 0.1385 40 H3 0.3442 6.1499 -13.3099 H 1 noname 0.0857 41 H4 3.8229 4.4980 -11.2057 H 1 noname 0.0641 42 H5 3.4958 4.7750 -7.9028 H 1 noname 0.0639 43 H6 -0.5206 3.1182 -7.0214 H 1 noname 0.0639 44 H7 5.2662 4.7715 -13.2288 H 1 noname 0.0656 45 H8 4.3978 3.7455 -5.8480 H 1 noname 0.0630 46 H9 0.3978 2.1299 -4.9200 H 1 noname 0.0630 47 H10 4.6770 5.0521 -15.9882 H 1 noname 0.1292 48 H11 4.2115 7.7708 -14.9075 H 1 noname 0.0396 49 H12 5.1050 7.4110 -16.4043 H 1 noname 0.0396 50 H13 3.3252 7.3934 -16.4043 H 1 noname 0.0396 51 H14 0.6415 2.4360 -1.0226 H 1 noname 0.0462 52 H15 -0.2086 0.9448 -1.8086 H 1 noname 0.0462 53 H16 1.8040 -1.3247 -0.7547 H 1 noname 0.0462 54 H17 3.0871 -0.2218 0.0829 H 1 noname 0.0462 55 H18 4.6170 0.3371 0.1716 H 1 noname 0.0865 56 H19 7.9250 1.8893 -2.8757 H 1 noname 0.0487 57 H20 6.7580 3.1494 -3.6597 H 1 noname 0.0487 58 H21 -1.0207 1.9244 0.5644 H 1 noname 0.0616 59 H22 1.8368 -0.7487 1.9436 H 1 noname 0.0616 60 H23 7.5605 3.4486 -0.8061 H 1 noname 0.0247 61 H24 8.7769 3.8844 -2.0303 H 1 noname 0.0247 62 H25 7.1875 4.6857 -2.0303 H 1 noname 0.0247 63 H26 -1.9301 -0.2002 1.0214 H 1 noname 0.0294 64 H27 -1.2634 -0.5434 -0.7112 H 1 noname 0.0294 65 H28 0.1420 -2.0191 0.1608 H 1 noname 0.0294 66 H29 -0.4265 -1.5693 1.9040 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 20 22 1 24 21 23 2 25 22 24 1 26 22 25 2 27 23 26 1 28 23 25 1 29 24 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 29 30 2 37 31 34 1 38 32 35 1 39 32 36 1 40 33 37 1 41 33 35 1 42 36 37 1 43 3 38 1 44 4 39 1 45 7 40 1 46 8 41 1 47 9 42 1 48 10 43 1 49 12 44 1 50 13 45 1 51 14 46 1 52 17 47 1 53 19 48 1 54 19 49 1 55 19 50 1 56 27 51 1 57 27 52 1 58 28 53 1 59 28 54 1 60 29 55 1 61 31 56 1 62 31 57 1 63 32 58 1 64 33 59 1 65 34 60 1 66 34 61 1 67 34 62 1 68 36 63 1 69 36 64 1 70 37 65 1 71 37 66 1 @SUBSTRUCTURE 1 noname 1