@MOLECULE 72941785 72 73 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4866 0.0817 -2.6099 O.3 1 noname -0.3909 2 O2 -0.7340 -2.7097 1.7989 O.2 1 noname -0.2970 3 O3 -3.7699 2.4114 4.7193 O.3 1 noname -0.3925 4 O4 -3.1524 5.5070 5.9711 O.3 1 noname -0.3888 5 N1 0.0078 -1.0719 0.4282 N.3 1 noname -0.0614 6 C1 0.7394 -1.9206 -0.4778 C.3 1 noname 0.0241 7 C2 -0.2343 0.2010 -0.1863 C.3 1 noname 0.0623 8 C3 1.3924 -0.9567 -1.4801 C.3 1 noname -0.0086 9 C4 0.4603 0.2434 -1.5567 C.3 1 noname 0.0752 10 C5 1.9259 -2.7533 0.0997 C.3 1 noname -0.0184 11 C6 0.0906 1.3789 0.6213 C.2 1 noname -0.0589 12 C7 -0.6382 -1.4788 1.5944 C.2 1 noname 0.0207 13 C8 1.5794 -4.0885 0.5068 C.2 1 noname -0.0772 14 C9 -0.6297 2.5322 0.6576 C.2 1 noname -0.0578 15 C10 -1.2748 -0.6287 2.5101 C.2 1 noname 0.0240 16 C11 -1.6883 2.7876 -0.3151 C.3 1 noname -0.0400 17 C12 1.7200 -4.3653 1.8063 C.2 1 noname -0.0723 18 C13 -0.4436 3.3921 1.7187 C.2 1 noname -0.0590 19 C14 -1.5039 -0.9059 3.8129 C.2 1 noname -0.0322 20 C15 1.4209 -5.5777 2.2642 C.2 1 noname -0.0727 21 C16 -1.0657 4.5619 1.9829 C.2 1 noname -0.0611 22 C17 -2.3152 -0.1493 4.5795 C.2 1 noname -0.0639 23 C18 -3.2003 2.5138 6.0172 C.3 1 noname 0.0603 24 C19 -1.9179 3.3926 6.0590 C.3 1 noname 0.0032 25 C20 -2.9847 1.0983 6.6094 C.3 1 noname -0.0084 26 C21 -1.9953 4.8365 5.4936 C.3 1 noname 0.0750 27 C22 -2.1073 0.2260 5.8479 C.2 1 noname -0.0755 28 C23 -1.0108 5.0504 3.2400 C.2 1 noname -0.0608 29 C24 1.5608 -5.8532 3.5578 C.2 1 noname -0.0782 30 C25 -2.0383 4.7562 4.0515 C.2 1 noname -0.0587 31 C26 1.2391 -7.1567 4.0500 C.3 1 noname -0.0350 32 C27 0.1296 -7.0467 5.0978 C.3 1 noname -0.0527 33 C28 -0.2145 -8.4414 5.6245 C.3 1 noname -0.0651 34 H1 0.0129 -2.5385 -1.0332 H 1 noname 0.0476 35 H2 -1.3177 0.1397 -0.3465 H 1 noname 0.0544 36 H3 1.4510 -1.4343 -2.4582 H 1 noname 0.0310 37 H4 2.3555 -0.6333 -1.0853 H 1 noname 0.0310 38 H5 1.0227 1.1681 -1.7392 H 1 noname 0.0620 39 H6 2.3682 -2.2202 0.9413 H 1 noname 0.0326 40 H7 2.6106 -2.8639 -0.7411 H 1 noname 0.0326 41 H8 0.8563 1.2602 1.2500 H 1 noname 0.0596 42 H9 -0.0234 0.1117 -3.4731 H 1 noname 0.2105 43 H10 1.2551 -4.7646 -0.1396 H 1 noname 0.0576 44 H11 -1.5896 0.2733 2.2162 H 1 noname 0.0674 45 H12 -2.6366 2.9192 0.2061 H 1 noname 0.0279 46 H13 -1.7641 1.9429 -0.9998 H 1 noname 0.0279 47 H14 -1.4545 3.6915 -0.8776 H 1 noname 0.0279 48 H15 2.0468 -3.6680 2.4284 H 1 noname 0.0619 49 H16 0.1695 3.0593 2.4316 H 1 noname 0.0625 50 H17 -1.0608 -1.7019 4.2179 H 1 noname 0.0624 51 H18 1.0940 -6.2750 1.6421 H 1 noname 0.0619 52 H19 -1.6805 4.9832 1.3247 H 1 noname 0.0622 53 H20 -3.1585 0.1487 4.1289 H 1 noname 0.0619 54 H21 -3.9568 2.9931 6.6260 H 1 noname 0.0604 55 H22 -1.5302 3.4214 7.0773 H 1 noname 0.0323 56 H23 -1.1529 2.8900 5.4671 H 1 noname 0.0323 57 H24 -3.9501 0.6115 6.7480 H 1 noname 0.0336 58 H25 -2.5450 1.2189 7.5995 H 1 noname 0.0336 59 H26 -1.1202 5.3932 5.8437 H 1 noname 0.0646 60 H27 -1.3013 -0.0977 6.3361 H 1 noname 0.0576 61 H28 -0.1837 5.4937 3.5698 H 1 noname 0.0620 62 H29 1.8876 -5.1559 4.1799 H 1 noname 0.0575 63 H30 -2.8814 4.4046 3.6464 H 1 noname 0.0602 64 H31 0.8991 -7.7829 3.2252 H 1 noname 0.0309 65 H32 2.1244 -7.6024 4.5036 H 1 noname 0.0309 66 H33 -4.5709 1.8481 4.7576 H 1 noname 0.2104 67 H34 -0.7556 -6.6010 4.6442 H 1 noname 0.0267 68 H35 0.4696 -6.4205 5.9227 H 1 noname 0.0267 69 H36 -3.1227 5.5532 6.9496 H 1 noname 0.2108 70 H37 -1.0049 -8.3631 6.3710 H 1 noname 0.0230 71 H38 -0.5545 -9.0676 4.7997 H 1 noname 0.0230 72 H39 0.6708 -8.8871 6.0781 H 1 noname 0.0230 @BOND 1 1 9 1 2 1 42 1 3 2 12 2 4 3 23 1 5 3 66 1 6 4 26 1 7 4 69 1 8 5 6 1 9 5 7 1 10 5 12 1 11 6 8 1 12 6 10 1 13 6 34 1 14 7 9 1 15 7 11 1 16 7 35 1 17 8 9 1 18 8 36 1 19 8 37 1 20 9 38 1 21 10 13 1 22 10 39 1 23 10 40 1 24 11 14 2 25 11 41 1 26 12 15 1 27 13 17 2 28 13 43 1 29 14 16 1 30 14 18 1 31 15 19 2 32 15 44 1 33 16 45 1 34 16 46 1 35 16 47 1 36 17 20 1 37 17 48 1 38 18 21 2 39 18 49 1 40 19 22 1 41 19 50 1 42 20 29 2 43 20 51 1 44 21 28 1 45 21 52 1 46 22 27 2 47 22 53 1 48 23 24 1 49 23 25 1 50 23 54 1 51 24 26 1 52 24 55 1 53 24 56 1 54 25 27 1 55 25 57 1 56 25 58 1 57 26 30 1 58 26 59 1 59 27 60 1 60 28 30 2 61 28 61 1 62 29 31 1 63 29 62 1 64 30 63 1 65 31 32 1 66 31 64 1 67 31 65 1 68 32 33 1 69 32 67 1 70 32 68 1 71 33 70 1 72 33 71 1 73 33 72 1 @SUBSTRUCTURE 1 noname 1