@MOLECULE 92042922 68 70 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8070 3.8598 2.8889 O.3 1 noname -0.1995 2 O2 -2.0176 10.8622 4.5641 O.3 1 noname -0.2680 3 O3 0.2609 11.4000 6.0422 O.3 1 noname -0.2672 4 O4 -2.1513 3.7762 0.6844 O.2 1 noname -0.2475 5 N1 -1.2242 5.1627 6.8695 N.3 1 noname -0.2954 6 N2 -4.3961 5.5304 2.9652 N.3 1 noname -0.3192 7 C1 -1.5163 3.1235 5.2966 C.3 1 noname -0.0012 8 C2 -1.8018 6.1139 5.8355 C.3 1 noname 0.0377 9 C3 -2.0588 4.1755 4.2579 C.3 1 noname 0.0732 10 C4 -1.6229 3.7132 6.7515 C.3 1 noname 0.0042 11 C5 -1.4984 5.6033 4.4101 C.3 1 noname -0.0058 12 C6 -2.3436 1.7983 5.2625 C.3 1 noname -0.0444 13 C7 0.2376 5.2856 7.1010 C.3 1 noname 0.0029 14 C8 -1.2893 7.5158 5.9249 C.2 1 noname -0.0512 15 C9 0.5984 6.7457 7.4599 C.3 1 noname 0.0155 16 C10 -0.1221 7.7969 6.6862 C.2 1 noname -0.0491 17 C11 -2.4357 1.0059 3.9283 C.3 1 noname -0.0467 18 C12 -1.9260 8.5769 5.2235 C.2 1 noname -0.0141 19 C13 0.3719 9.1162 6.7254 C.2 1 noname -0.0215 20 C14 -3.2907 -0.2457 4.1364 C.3 1 noname -0.0627 21 C15 -1.0313 0.5956 3.4809 C.3 1 noname -0.0627 22 C16 -1.4076 9.8809 5.2568 C.2 1 noname 0.0205 23 C17 -2.5888 4.1543 1.8019 C.2 1 noname 0.1500 24 C18 -0.2551 10.1562 6.0068 C.2 1 noname 0.0247 25 C19 -3.8860 4.8698 1.7547 C.3 1 noname 0.0938 26 C20 -3.8761 5.8677 0.5949 C.3 1 noname -0.0222 27 C21 -2.9739 7.0517 0.9485 C.3 1 noname -0.0608 28 C22 -5.2993 6.3689 0.3412 C.3 1 noname -0.0608 29 C23 -1.4682 10.9306 3.2565 C.3 1 noname 0.0424 30 C24 -0.3131 12.1200 7.1232 C.3 1 noname 0.0424 31 H1 -0.4606 2.8773 5.0987 H 1 noname 0.0342 32 H2 -2.8872 6.1558 5.9809 H 1 noname 0.0519 33 H3 -3.1112 4.2215 4.4053 H 1 noname 0.0613 34 H4 -2.6399 3.5848 7.1220 H 1 noname 0.0434 35 H5 -0.9889 3.1108 7.4021 H 1 noname 0.0434 36 H6 -1.9728 6.2595 3.6804 H 1 noname 0.0313 37 H7 -0.4196 5.5786 4.2561 H 1 noname 0.0313 38 H8 -3.3474 1.9868 5.6432 H 1 noname 0.0273 39 H9 -1.8778 1.1342 5.9905 H 1 noname 0.0273 40 H10 0.5326 4.6271 7.9180 H 1 noname 0.0434 41 H11 0.7404 5.0079 6.1747 H 1 noname 0.0434 42 H12 0.4409 6.9073 8.5263 H 1 noname 0.0329 43 H13 1.6725 6.9081 7.3697 H 1 noname 0.0329 44 H14 -2.8916 1.6344 3.1632 H 1 noname 0.0297 45 H15 -2.7597 8.3928 4.6755 H 1 noname 0.0654 46 H16 1.1922 9.3505 7.2722 H 1 noname 0.0654 47 H17 -3.3552 -0.8013 3.2009 H 1 noname 0.0233 48 H18 -4.2912 0.0467 4.4551 H 1 noname 0.0233 49 H19 -2.8347 -0.8741 4.9015 H 1 noname 0.0233 50 H20 -1.0958 0.0400 2.5453 H 1 noname 0.0233 51 H21 -0.5753 -0.0328 4.2459 H 1 noname 0.0233 52 H22 -0.4222 1.4873 3.3326 H 1 noname 0.0233 53 H23 -4.6204 4.1363 1.4219 H 1 noname 0.0574 54 H24 -3.4979 5.3780 -0.3025 H 1 noname 0.0318 55 H25 -5.2943 5.9724 2.7594 H 1 noname 0.1191 56 H26 -4.5196 4.8367 3.7055 H 1 noname 0.1191 57 H27 -2.9669 7.7626 0.1223 H 1 noname 0.0234 58 H28 -3.3521 7.5414 1.8459 H 1 noname 0.0234 59 H29 -1.9600 6.6947 1.1293 H 1 noname 0.0234 60 H30 -5.2922 7.0797 -0.4850 H 1 noname 0.0234 61 H31 -5.9420 5.5253 0.0893 H 1 noname 0.0234 62 H32 -5.6774 6.8585 1.2386 H 1 noname 0.0234 63 H33 -1.9618 11.7245 2.6961 H 1 noname 0.0535 64 H34 -1.6204 9.9784 2.7483 H 1 noname 0.0535 65 H35 -0.4007 11.1412 3.3215 H 1 noname 0.0535 66 H36 0.1044 13.1265 7.1519 H 1 noname 0.0535 67 H37 -1.3931 12.1784 6.9881 H 1 noname 0.0535 68 H38 -0.0913 11.6078 8.0595 H 1 noname 0.0535 @BOND 1 9 1 1 2 1 23 1 3 2 22 1 4 2 29 1 5 3 24 1 6 3 30 1 7 4 23 2 8 5 8 1 9 5 10 1 10 5 13 1 11 25 6 1 12 6 55 1 13 6 56 1 14 7 9 1 15 7 10 1 16 7 12 1 17 7 31 1 18 8 11 1 19 8 14 1 20 8 32 1 21 9 11 1 22 9 33 1 23 10 34 1 24 10 35 1 25 11 36 1 26 11 37 1 27 12 17 1 28 12 38 1 29 12 39 1 30 13 15 1 31 13 40 1 32 13 41 1 33 14 16 1 34 14 18 2 35 15 16 1 36 15 42 1 37 15 43 1 38 16 19 2 39 17 20 1 40 17 21 1 41 17 44 1 42 18 22 1 43 18 45 1 44 19 24 1 45 19 46 1 46 20 47 1 47 20 48 1 48 20 49 1 49 21 50 1 50 21 51 1 51 21 52 1 52 22 24 2 53 23 25 1 54 25 26 1 55 25 53 1 56 26 27 1 57 26 28 1 58 26 54 1 59 27 57 1 60 27 58 1 61 27 59 1 62 28 60 1 63 28 61 1 64 28 62 1 65 29 63 1 66 29 64 1 67 29 65 1 68 30 66 1 69 30 67 1 70 30 68 1 @SUBSTRUCTURE 1 noname 1