@MOLECULE 76959691 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 3.6442 0.4233 -0.6912 O.2 1 noname -0.2942 2 O2 -2.4638 0.4792 0.1219 O.2 1 noname -0.2662 3 O3 -6.4367 -2.7054 5.2309 O.2 1 noname -0.2718 4 N1 -0.3246 -0.2417 -0.0847 N.3 1 noname -0.1102 5 N2 -5.0942 -3.0737 3.3641 N.3 1 noname -0.1158 6 N3 -2.0725 -1.7627 0.2585 N.3 1 noname 0.0354 7 N4 -5.5903 -4.7129 4.9415 N.3 1 noname -0.0650 8 C1 0.3369 -0.0483 1.1650 C.2 1 noname -0.0099 9 C2 1.6339 -0.5646 1.4620 C.2 1 noname -0.0184 10 C3 0.2369 -0.3262 -1.3914 C.2 1 noname 0.0216 11 C4 2.4613 -1.2307 0.4540 C.3 1 noname 0.0376 12 C5 1.6429 -0.2775 -1.6558 C.2 1 noname 0.0106 13 C6 -3.0774 -2.1441 1.1030 C.2 1 noname -0.0488 14 C7 -2.7515 -2.6236 2.4188 C.2 1 noname -0.0044 15 C8 -3.6743 -3.0403 3.4512 C.2 1 noname -0.0030 16 C9 2.6159 -0.2854 -0.6373 C.2 1 noname 0.1048 17 C10 -1.6646 -0.4803 0.0777 C.2 1 noname 0.0733 18 C11 -5.9622 -2.7724 2.2798 C.2 1 noname -0.0064 19 C12 -5.5734 -2.2693 0.9881 C.2 1 noname -0.0118 20 C13 -4.2873 -2.0232 0.5131 C.2 1 noname -0.0203 21 C14 -0.3090 0.6042 2.2652 C.2 1 noname -0.0265 22 C15 2.2065 -0.4710 2.7484 C.2 1 noname -0.0451 23 C16 -0.5886 -0.4892 -2.5494 C.2 1 noname -0.0179 24 C17 2.1508 -0.3201 -2.9772 C.2 1 noname -0.0116 25 C18 -1.3433 -2.7192 2.7353 C.2 1 noname -0.0375 26 C19 -3.0657 -3.4526 4.6938 C.2 1 noname -0.0244 27 C20 0.2550 0.6844 3.5487 C.2 1 noname -0.0515 28 C21 1.5163 0.1419 3.7916 C.2 1 noname -0.0546 29 C22 -7.3800 -2.9626 2.4395 C.2 1 noname -0.0260 30 C23 -6.6061 -1.9808 0.0114 C.2 1 noname -0.0412 31 C24 -0.0757 -0.5466 -3.8565 C.2 1 noname -0.0337 32 C25 1.2985 -0.4456 -4.0727 C.2 1 noname -0.0459 33 C26 -0.8258 -3.1226 3.9769 C.2 1 noname -0.0525 34 C27 -1.7161 -3.4933 4.9667 C.2 1 noname -0.0534 35 C28 -5.7386 -3.4449 4.5341 C.2 1 noname 0.0460 36 C29 -8.3599 -2.6043 1.5009 C.2 1 noname -0.0527 37 C30 -7.9742 -2.1338 0.2619 C.2 1 noname -0.0541 38 H1 1.9473 -2.1215 0.0930 H 1 noname 0.0400 39 H2 3.4022 -1.4846 0.9422 H 1 noname 0.0400 40 H3 -1.6166 -2.4260 -0.2872 H 1 noname 0.1385 41 H4 -4.2265 -1.7003 -0.4389 H 1 noname 0.0646 42 H5 -1.2330 1.0225 2.1631 H 1 noname 0.0639 43 H6 3.1345 -0.8452 2.9586 H 1 noname 0.0626 44 H7 -1.6030 -0.5797 -2.4704 H 1 noname 0.0639 45 H8 3.1573 -0.2894 -3.1639 H 1 noname 0.0630 46 H9 -0.6179 -2.5014 2.0526 H 1 noname 0.0630 47 H10 -3.5969 -3.7715 5.4957 H 1 noname 0.0639 48 H11 -0.2473 1.1444 4.3028 H 1 noname 0.0623 49 H12 1.9378 0.1994 4.7167 H 1 noname 0.0622 50 H13 -7.7787 -3.4035 3.2793 H 1 noname 0.0639 51 H14 -6.3713 -1.6555 -0.9510 H 1 noname 0.0629 52 H15 -0.7045 -0.6557 -4.6462 H 1 noname 0.0623 53 H16 1.6797 -0.4708 -5.0200 H 1 noname 0.0622 54 H17 0.1786 -3.1484 4.1723 H 1 noname 0.0622 55 H18 -1.3724 -3.8009 5.8939 H 1 noname 0.0623 56 H19 -9.3646 -2.6951 1.7155 H 1 noname 0.0623 57 H20 -8.6548 -1.8886 -0.4577 H 1 noname 0.0622 58 H21 -5.0493 -5.3288 4.4230 H 1 noname 0.1285 59 H22 -6.0240 -5.0148 5.7549 H 1 noname 0.1285 @BOND 1 1 16 2 2 2 17 2 3 3 35 2 4 4 8 1 5 4 10 1 6 4 17 1 7 5 15 1 8 5 18 1 9 5 35 1 10 6 13 1 11 6 17 1 12 6 40 1 13 7 35 1 14 7 58 1 15 7 59 1 16 8 9 1 17 8 21 2 18 9 11 1 19 9 22 2 20 10 12 1 21 10 23 2 22 11 16 1 23 11 38 1 24 11 39 1 25 12 16 1 26 12 24 2 27 13 14 1 28 13 20 2 29 14 15 1 30 14 25 2 31 15 26 2 32 18 19 1 33 18 29 2 34 19 20 1 35 19 30 2 36 20 41 1 37 21 27 1 38 21 42 1 39 22 28 1 40 22 43 1 41 23 31 1 42 23 44 1 43 24 32 1 44 24 45 1 45 25 33 1 46 25 46 1 47 26 34 1 48 26 47 1 49 27 28 2 50 27 48 1 51 28 49 1 52 29 36 1 53 29 50 1 54 30 37 1 55 30 51 1 56 31 32 2 57 31 52 1 58 32 53 1 59 33 34 2 60 33 54 1 61 34 55 1 62 36 37 2 63 36 56 1 64 37 57 1 @SUBSTRUCTURE 1 noname 1