@MOLECULE 90479089 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 2.9649 -3.4928 -6.9520 O.3 1 noname -0.3927 2 O2 -2.4503 2.1787 -0.9200 O.3 1 noname -0.3881 3 O3 7.5268 -0.1306 -5.3333 O.3 1 noname -0.3930 4 N1 0.3708 0.8958 1.2368 N.3 1 noname -0.2969 5 C1 2.9081 -1.8940 -3.5229 C.3 1 noname -0.0321 6 C2 0.9948 -1.3616 -2.0082 C.3 1 noname -0.0336 7 C3 1.7704 -1.2518 -4.3603 C.3 1 noname -0.0324 8 C4 0.4924 -1.3356 -3.5006 C.3 1 noname -0.0350 9 C5 4.3192 -1.4261 -4.0792 C.3 1 noname -0.0239 10 C6 2.5269 -1.5898 -2.0587 C.3 1 noname -0.0462 11 C7 0.5906 -0.1163 -1.1321 C.3 1 noname -0.0198 12 C8 -0.8986 0.2505 -1.4077 C.3 1 noname -0.0068 13 C9 4.4215 -2.0498 -5.5496 C.3 1 noname -0.0071 14 C10 1.7285 -1.8839 -5.7678 C.3 1 noname -0.0233 15 C11 -0.5950 -0.2755 -3.9249 C.3 1 noname -0.0495 16 C12 3.1087 -2.1511 -6.4533 C.3 1 noname 0.0578 17 C13 -0.9670 0.7929 -2.8619 C.3 1 noname -0.0470 18 C14 -1.5750 1.2051 -0.3260 C.3 1 noname 0.0806 19 C15 5.5646 -1.9690 -3.2429 C.3 1 noname -0.0448 20 C16 0.8725 -0.2590 0.3903 C.3 1 noname 0.0021 21 C17 -0.5997 1.9621 0.7253 C.3 1 noname 0.0385 22 C18 5.6879 -1.5404 -6.3186 C.3 1 noname -0.0212 23 C19 4.4222 0.1503 -3.9437 C.3 1 noname -0.0590 24 C20 6.8995 -2.1698 -4.0476 C.3 1 noname -0.0264 25 C21 6.9966 -1.4521 -5.4428 C.3 1 noname 0.0545 26 C22 0.3904 3.1122 0.1690 C.3 1 noname -0.0344 27 C23 -2.5491 0.3332 0.5436 C.3 1 noname -0.0342 28 C24 1.2062 1.2687 2.4206 C.3 1 noname 0.0012 29 C25 1.6160 2.7887 2.5516 C.3 1 noname -0.0313 30 C26 1.2009 3.7523 1.3587 C.3 1 noname -0.0479 31 C27 3.1224 2.9352 2.9329 C.3 1 noname -0.0613 32 H1 2.8433 -2.9862 -3.6264 H 1 noname 0.0311 33 H2 0.5529 -2.2458 -1.5362 H 1 noname 0.0309 34 H3 1.8933 -0.1917 -4.5185 H 1 noname 0.0309 35 H4 0.0462 -2.3152 -3.6942 H 1 noname 0.0308 36 H5 2.8267 -2.4197 -1.4218 H 1 noname 0.0273 37 H6 3.0494 -0.7180 -1.6907 H 1 noname 0.0273 38 H7 1.2243 0.7116 -1.4562 H 1 noname 0.0322 39 H8 -1.4568 -0.7026 -1.4307 H 1 noname 0.0336 40 H9 4.6705 -3.0996 -5.3799 H 1 noname 0.0335 41 H10 1.1160 -1.2600 -6.4265 H 1 noname 0.0296 42 H11 1.1851 -2.8194 -5.6363 H 1 noname 0.0296 43 H12 -1.5065 -0.8060 -4.2120 H 1 noname 0.0270 44 H13 -0.2848 0.2650 -4.8239 H 1 noname 0.0270 45 H14 3.2001 -1.5049 -7.3347 H 1 noname 0.0603 46 H15 -1.9756 1.1491 -3.0862 H 1 noname 0.0270 47 H16 -0.2941 1.6507 -2.9424 H 1 noname 0.0270 48 H17 5.3098 -2.9069 -2.7540 H 1 noname 0.0273 49 H18 5.8042 -1.2894 -2.4175 H 1 noname 0.0273 50 H19 0.4261 -1.1846 0.7711 H 1 noname 0.0433 51 H20 1.9606 -0.3667 0.4984 H 1 noname 0.0433 52 H21 -1.2719 2.4280 1.6096 H 1 noname 0.0497 53 H22 5.4908 -0.5589 -6.7703 H 1 noname 0.0297 54 H23 5.8683 -2.2288 -7.1531 H 1 noname 0.0297 55 H24 5.3627 0.5213 -4.2778 H 1 noname 0.0236 56 H25 3.7069 0.7138 -4.5457 H 1 noname 0.0236 57 H26 4.3522 0.4682 -2.8825 H 1 noname 0.0236 58 H27 7.0589 -3.2445 -4.1955 H 1 noname 0.0293 59 H28 7.7451 -1.8257 -3.4340 H 1 noname 0.0293 60 H29 7.7879 -1.9683 -6.0093 H 1 noname 0.0600 61 H30 -0.2112 3.9101 -0.2839 H 1 noname 0.0283 62 H31 1.0994 2.7700 -0.5975 H 1 noname 0.0283 63 H32 -2.0155 -0.4685 1.0601 H 1 noname 0.0260 64 H33 -3.3324 -0.1336 -0.0615 H 1 noname 0.0260 65 H34 -3.0510 0.9331 1.3035 H 1 noname 0.0260 66 H35 0.6746 0.9536 3.3269 H 1 noname 0.0433 67 H36 2.0963 0.6335 2.4307 H 1 noname 0.0433 68 H37 1.0932 3.1589 3.4468 H 1 noname 0.0313 69 H38 0.6102 4.5742 1.7934 H 1 noname 0.0270 70 H39 2.0718 4.2661 0.9226 H 1 noname 0.0270 71 H40 3.7661 -3.7117 -7.4588 H 1 noname 0.2104 72 H41 -2.8535 2.6784 -0.1767 H 1 noname 0.2109 73 H42 6.9228 0.4060 -4.8642 H 1 noname 0.2104 74 H43 3.3751 3.9922 3.0159 H 1 noname 0.0234 75 H44 3.3052 2.4419 3.8876 H 1 noname 0.0234 76 H45 3.7390 2.4737 2.1616 H 1 noname 0.0234 @BOND 1 16 1 1 2 1 71 1 3 18 2 1 4 2 72 1 5 25 3 1 6 3 73 1 7 4 20 1 8 4 21 1 9 4 28 1 10 5 7 1 11 5 9 1 12 5 10 1 13 5 32 1 14 6 8 1 15 6 10 1 16 6 11 1 17 6 33 1 18 7 8 1 19 7 14 1 20 7 34 1 21 8 15 1 22 8 35 1 23 9 13 1 24 9 19 1 25 9 23 1 26 10 36 1 27 10 37 1 28 11 12 1 29 11 20 1 30 11 38 1 31 12 17 1 32 12 18 1 33 12 39 1 34 13 16 1 35 13 22 1 36 13 40 1 37 14 16 1 38 14 41 1 39 14 42 1 40 15 17 1 41 15 43 1 42 15 44 1 43 16 45 1 44 17 46 1 45 17 47 1 46 18 21 1 47 18 27 1 48 19 24 1 49 19 48 1 50 19 49 1 51 20 50 1 52 20 51 1 53 21 26 1 54 21 52 1 55 22 25 1 56 22 53 1 57 22 54 1 58 23 55 1 59 23 56 1 60 23 57 1 61 24 25 1 62 24 58 1 63 24 59 1 64 25 60 1 65 26 30 1 66 26 61 1 67 26 62 1 68 27 63 1 69 27 64 1 70 27 65 1 71 28 29 1 72 28 66 1 73 28 67 1 74 29 30 1 75 29 31 1 76 29 68 1 77 30 69 1 78 30 70 1 79 31 74 1 80 31 75 1 81 31 76 1 @SUBSTRUCTURE 1 noname 1