@MOLECULE 50303289 79 85 1 SMALL USER_CHARGES @ATOM 1 O1 2.5564 3.3618 -9.9577 O.2 1 noname -0.2544 2 C1 1.6397 4.2054 -9.8550 C.2 1 noname 0.1197 3 N1 1.2884 5.0488 -10.9355 N.3 1 noname -0.1327 4 N2 0.9006 4.3599 -8.6401 N.3 1 noname -0.1235 5 C2 2.1178 5.2919 -12.0133 C.2 1 noname -0.0525 6 C3 1.4762 3.9303 -7.4895 C.2 1 noname -0.0033 7 C4 1.4104 5.6447 -13.2042 C.2 1 noname -0.0357 8 C5 3.5680 5.2002 -11.9676 C.2 1 noname -0.0357 9 C6 2.8206 4.3312 -7.1509 C.2 1 noname -0.0218 10 C7 0.7025 3.0221 -6.6998 C.2 1 noname -0.0218 11 C8 2.1739 5.8994 -14.3788 C.2 1 noname -0.0584 12 C9 4.3013 5.4517 -13.1654 C.2 1 noname -0.0584 13 C10 3.4274 3.7664 -6.0162 C.2 1 noname -0.0118 14 C11 1.3184 2.4720 -5.5463 C.2 1 noname -0.0118 15 C12 3.6168 5.8044 -14.3844 C.2 1 noname -0.0308 16 C13 2.6696 2.8507 -5.2179 C.2 1 noname -0.0180 17 N3 4.3240 6.0934 -15.5734 N.3 1 noname -0.1341 18 C14 3.2601 2.3668 -4.0237 C.2 1 noname 0.0745 19 C15 5.3020 5.1884 -16.1633 C.3 1 noname 0.0159 20 C16 4.1593 7.3784 -16.2403 C.3 1 noname 0.0159 21 N4 2.5177 1.6656 -3.1194 N.2 1 noname -0.2585 22 N5 4.5593 2.6296 -3.7009 N.2 1 noname -0.2430 23 C17 4.9944 4.9097 -17.6719 C.3 1 noname 0.0112 24 C18 3.8221 7.2137 -17.7578 C.3 1 noname 0.0112 25 C19 2.9435 1.2089 -1.9077 C.2 1 noname 0.0576 26 C20 5.0673 2.2078 -2.5306 C.2 1 noname 0.1130 27 N6 3.9133 5.7799 -18.2115 N.3 1 noname -0.3037 28 N7 2.0269 0.5547 -1.1077 N.3 1 noname -0.0865 29 C21 4.3026 1.5011 -1.6161 C.2 1 noname -0.0170 30 N8 6.3021 2.3807 -2.0570 N.3 1 noname 0.0463 31 C22 3.9321 5.7313 -19.6726 C.3 1 noname -0.0132 32 C23 0.6246 1.0107 -1.1489 C.3 1 noname 0.0310 33 C24 2.4612 -0.5467 -0.2425 C.3 1 noname 0.0310 34 C25 5.1613 1.2616 -0.5508 C.2 1 noname 0.0332 35 N9 6.3442 1.8154 -0.8900 N.2 1 noname -0.2893 36 C26 7.3614 3.0510 -2.7025 C.3 1 noname -0.0146 37 C27 -0.1219 0.7083 0.1961 C.3 1 noname 0.0713 38 C28 1.5301 -0.6864 1.0167 C.3 1 noname 0.0713 39 C29 7.8198 4.2292 -1.8407 C.3 1 noname -0.0473 40 O2 0.8603 0.5784 1.2557 O.3 1 noname -0.3721 41 C30 -0.7625 -0.6904 0.1746 C.3 1 noname -0.0229 42 C31 0.3339 -1.6176 0.7432 C.3 1 noname -0.0229 43 H1 0.3880 5.5065 -10.9377 H 1 noname 0.1385 44 H2 -0.0215 4.7696 -8.5950 H 1 noname 0.1385 45 H3 0.3229 5.7172 -13.2162 H 1 noname 0.0639 46 H4 4.0975 4.9467 -11.0491 H 1 noname 0.0639 47 H5 3.3741 5.0557 -7.7483 H 1 noname 0.0639 48 H6 -0.3206 2.7583 -6.9678 H 1 noname 0.0639 49 H7 1.6436 6.1724 -15.2911 H 1 noname 0.0639 50 H8 5.3885 5.3742 -13.1491 H 1 noname 0.0639 51 H9 4.4542 4.0305 -5.7632 H 1 noname 0.0630 52 H10 0.7632 1.7708 -4.9233 H 1 noname 0.0630 53 H11 6.2492 5.7256 -16.1142 H 1 noname 0.0448 54 H12 5.1794 4.2495 -15.6233 H 1 noname 0.0448 55 H13 3.2938 7.8348 -15.7599 H 1 noname 0.0448 56 H14 5.1362 7.8571 -16.1718 H 1 noname 0.0448 57 H15 5.8870 5.1833 -18.2345 H 1 noname 0.0443 58 H16 4.6005 3.8953 -17.7343 H 1 noname 0.0443 59 H17 2.7753 7.4919 -17.8808 H 1 noname 0.0443 60 H18 4.5958 7.7443 -18.3128 H 1 noname 0.0443 61 H19 3.9364 4.6921 -20.0015 H 1 noname 0.0394 62 H20 3.0471 6.2327 -20.0643 H 1 noname 0.0394 63 H21 4.8269 6.2327 -20.0413 H 1 noname 0.0394 64 H22 0.6795 2.0942 -1.2547 H 1 noname 0.0462 65 H23 0.1518 0.4105 -1.9262 H 1 noname 0.0462 66 H24 2.3383 -1.4466 -0.8451 H 1 noname 0.0462 67 H25 3.4513 -0.2578 0.1098 H 1 noname 0.0462 68 H26 4.9464 0.7360 0.3796 H 1 noname 0.0865 69 H27 8.1751 2.3272 -2.7490 H 1 noname 0.0487 70 H28 6.9330 3.4492 -3.6223 H 1 noname 0.0487 71 H29 -0.8331 1.5096 0.3968 H 1 noname 0.0616 72 H30 2.1421 -0.9964 1.8637 H 1 noname 0.0616 73 H31 7.7188 3.9695 -0.7869 H 1 noname 0.0247 74 H32 8.8631 4.4560 -2.0607 H 1 noname 0.0247 75 H33 7.2042 5.1014 -2.0607 H 1 noname 0.0247 76 H34 -1.5964 -0.6865 0.8765 H 1 noname 0.0294 77 H35 -0.9282 -0.9656 -0.8670 H 1 noname 0.0294 78 H36 0.6263 -2.3112 -0.0452 H 1 noname 0.0294 79 H37 -0.0162 -1.9991 1.7024 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 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 1 31 25 29 2 32 26 30 1 33 26 29 1 34 27 31 1 35 28 32 1 36 28 33 1 37 29 34 1 38 30 35 1 39 30 36 1 40 32 37 1 41 33 38 1 42 34 35 2 43 36 39 1 44 37 40 1 45 37 41 1 46 38 42 1 47 38 40 1 48 41 42 1 49 3 43 1 50 4 44 1 51 7 45 1 52 8 46 1 53 9 47 1 54 10 48 1 55 11 49 1 56 12 50 1 57 13 51 1 58 14 52 1 59 19 53 1 60 19 54 1 61 20 55 1 62 20 56 1 63 23 57 1 64 23 58 1 65 24 59 1 66 24 60 1 67 31 61 1 68 31 62 1 69 31 63 1 70 32 64 1 71 32 65 1 72 33 66 1 73 33 67 1 74 34 68 1 75 36 69 1 76 36 70 1 77 37 71 1 78 38 72 1 79 39 73 1 80 39 74 1 81 39 75 1 82 41 76 1 83 41 77 1 84 42 78 1 85 42 79 1 @SUBSTRUCTURE 1 noname 1