@MOLECULE 91799751 119 125 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6403 -1.2222 1.5175 O.3 1 noname -0.3394 2 O2 -0.4673 -0.1670 -0.1224 O.3 1 noname -0.3861 3 O3 -3.0743 0.5570 -0.8048 O.3 1 noname -0.2033 4 O4 -4.5123 0.0759 1.8196 O.3 1 noname -0.3630 5 O5 -5.7133 -0.3540 -0.6554 O.3 1 noname -0.2033 6 O6 1.1551 -0.7248 -2.3327 O.3 1 noname -0.1998 7 O7 -5.3101 -1.3763 3.9415 O.3 1 noname -0.1916 8 O8 -1.3467 -3.1533 -3.4224 O.3 1 noname -0.3897 9 O9 -0.6792 -5.7595 -1.9324 O.3 1 noname -0.3880 10 O10 -3.2442 2.8043 -0.8270 O.2 1 noname -0.2549 11 O11 -7.7515 0.5896 -0.4169 O.2 1 noname -0.2549 12 O12 2.8405 0.3256 -3.2161 O.2 1 noname -0.2525 13 O13 -6.4346 0.0839 5.2321 O.2 1 noname -0.2418 14 O14 -4.1420 1.7650 4.4039 O.3 1 noname -0.3796 15 N1 2.8613 -5.1377 -1.3036 N.3 1 noname -0.2969 16 C1 -2.2435 -2.4201 0.7487 C.3 1 noname 0.0864 17 C2 -3.6041 -3.2979 0.7498 C.3 1 noname 0.0080 18 C3 -2.1242 -1.8066 -0.7076 C.3 1 noname 0.0499 19 C4 -0.6025 -1.4518 -0.7385 C.3 1 noname 0.1055 20 C5 0.2148 -2.4952 0.1569 C.3 1 noname -0.0019 21 C6 -4.6468 -2.1095 0.6587 C.3 1 noname 0.0531 22 C7 -0.7669 -3.0340 1.2664 C.3 1 noname -0.0167 23 C8 -4.0465 -1.2719 1.8104 C.3 1 noname 0.1994 24 C9 -3.2763 -0.8235 -1.1744 C.3 1 noname 0.1030 25 C10 0.9357 -3.6748 -0.6302 C.3 1 noname -0.0146 26 C11 -4.6774 -1.3622 -0.7133 C.3 1 noname 0.1032 27 C12 -3.7048 -4.2052 2.0318 C.3 1 noname -0.0418 28 C13 -0.1123 -1.3502 -2.1987 C.3 1 noname 0.1229 29 C14 0.7658 -3.7991 -2.2122 C.3 1 noname 0.0220 30 C15 -4.2085 -1.9571 3.2220 C.3 1 noname 0.1215 31 C16 -0.0858 -2.7117 -2.9455 C.3 1 noname 0.0897 32 C17 -3.8377 -4.4106 -0.3291 C.3 1 noname -0.0563 33 C18 -4.3987 -3.4967 3.2199 C.3 1 noname -0.0201 34 C19 0.5707 -5.3508 -2.4991 C.3 1 noname 0.0832 35 C20 2.4308 -4.0622 -0.3241 C.3 1 noname 0.0023 36 C21 1.8237 -6.1248 -1.8384 C.3 1 noname 0.0386 37 C22 0.3773 -5.6786 -4.0068 C.3 1 noname -0.0341 38 C23 1.6005 -7.1699 -0.6874 C.3 1 noname -0.0344 39 C24 4.2347 -5.6637 -1.1549 C.3 1 noname 0.0012 40 C25 4.2722 -6.9910 -0.3599 C.3 1 noname -0.0313 41 C26 2.9610 -7.8536 -0.3057 C.3 1 noname -0.0479 42 C27 -3.5135 1.7173 -1.4123 C.2 1 noname 0.1401 43 C28 -7.0825 -0.4759 -0.5244 C.2 1 noname 0.1401 44 C29 1.6629 -0.0368 -3.4094 C.2 1 noname 0.1439 45 C30 -5.3217 -0.2707 4.7467 C.2 1 noname 0.1589 46 C31 4.7449 -6.6232 1.0508 C.3 1 noname -0.0613 47 C32 0.9963 0.3782 -4.6908 C.3 1 noname 0.0420 48 C33 -4.2475 1.8313 -2.6770 C.3 1 noname 0.0220 49 C34 -7.8515 -1.7470 -0.5230 C.3 1 noname 0.0220 50 C35 -4.1437 0.5319 5.0997 C.3 1 noname 0.1469 51 C36 -0.3107 -0.2221 -5.2338 C.3 1 noname -0.0442 52 C37 0.6923 1.8683 -4.6860 C.3 1 noname -0.0531 53 C38 -4.1398 0.7966 6.6066 C.3 1 noname -0.0176 54 C39 -2.8837 -0.1997 4.6327 C.3 1 noname -0.0264 55 C40 -0.6715 0.4549 -6.5576 C.3 1 noname -0.0646 56 C41 -2.8878 1.5920 6.9815 C.3 1 noname -0.0621 57 H1 -2.2390 -2.6364 -1.3921 H 1 noname 0.0391 58 H2 0.9941 -1.9320 0.6990 H 1 noname 0.0337 59 H3 -5.6431 -2.4383 0.9175 H 1 noname 0.0393 60 H4 -0.7934 -4.1231 1.2303 H 1 noname 0.0300 61 H5 -0.5460 -2.6629 2.2672 H 1 noname 0.0300 62 H6 -3.2410 -0.8435 -2.2724 H 1 noname 0.0642 63 H7 0.4918 -4.5692 -0.1934 H 1 noname 0.0324 64 H8 -4.9824 -2.0608 -1.4858 H 1 noname 0.0642 65 H9 -4.2455 -5.1197 1.7881 H 1 noname 0.0274 66 H10 -2.6841 -4.4728 2.3049 H 1 noname 0.0274 67 H11 -0.7995 -0.6672 -2.6598 H 1 noname 0.0668 68 H12 1.7281 -3.5559 -2.6894 H 1 noname 0.0363 69 H13 -3.2891 -1.8241 3.7956 H 1 noname 0.0667 70 H14 0.4120 -2.5295 -3.9006 H 1 noname 0.0633 71 H15 -4.8048 -4.8838 -0.1593 H 1 noname 0.0237 72 H16 -3.8219 -3.9624 -1.3226 H 1 noname 0.0237 73 H17 -3.0490 -5.1593 -0.2556 H 1 noname 0.0237 74 H18 -5.4632 -3.7313 3.2114 H 1 noname 0.0295 75 H19 -4.0378 -3.9142 4.1599 H 1 noname 0.0295 76 H20 2.5057 -4.4462 0.6932 H 1 noname 0.0433 77 H21 3.1201 -3.2234 -0.4207 H 1 noname 0.0433 78 H22 0.4766 0.0964 -0.1201 H 1 noname 0.2109 79 H23 2.2759 -6.7355 -2.6304 H 1 noname 0.0497 80 H24 -5.4722 0.0885 2.0165 H 1 noname 0.2137 81 H25 1.2788 -5.4071 -4.5562 H 1 noname 0.0260 82 H26 -0.4694 -5.1132 -4.3959 H 1 noname 0.0260 83 H27 0.1871 -6.7453 -4.1252 H 1 noname 0.0260 84 H28 0.8925 -7.9296 -1.0187 H 1 noname 0.0283 85 H29 1.1872 -6.6331 0.1664 H 1 noname 0.0283 86 H30 4.6733 -5.8181 -2.1408 H 1 noname 0.0433 87 H31 4.8630 -4.9347 -0.6431 H 1 noname 0.0433 88 H32 -1.7077 -2.4936 -4.0507 H 1 noname 0.2105 89 H33 -0.8168 -6.7152 -2.0998 H 1 noname 0.2109 90 H34 5.0497 -7.6018 -0.8286 H 1 noname 0.0313 91 H35 2.8715 -8.3174 0.6766 H 1 noname 0.0270 92 H36 3.1056 -8.6186 -1.0686 H 1 noname 0.0270 93 H37 4.7924 -7.5230 1.6642 H 1 noname 0.0234 94 H38 4.0446 -5.9165 1.4959 H 1 noname 0.0234 95 H39 5.7340 -6.1685 0.9955 H 1 noname 0.0234 96 H40 1.7632 0.3010 -5.4616 H 1 noname 0.0406 97 H41 -5.2099 2.3102 -2.4967 H 1 noname 0.0336 98 H42 -4.4088 0.8373 -3.0943 H 1 noname 0.0336 99 H43 -3.6693 2.4310 -3.3799 H 1 noname 0.0336 100 H44 -7.6923 -2.2689 -1.4666 H 1 noname 0.0336 101 H45 -8.9127 -1.5295 -0.4027 H 1 noname 0.0336 102 H46 -7.5136 -2.3752 0.3012 H 1 noname 0.0336 103 H47 -1.1119 -0.0604 -4.5128 H 1 noname 0.0272 104 H48 -0.1790 -1.2918 -5.3968 H 1 noname 0.0272 105 H49 0.2102 2.1438 -5.6239 H 1 noname 0.0238 106 H50 0.0278 2.1009 -3.8539 H 1 noname 0.0238 107 H51 1.6211 2.4283 -4.5767 H 1 noname 0.0238 108 H52 -5.0278 1.3679 6.8774 H 1 noname 0.0298 109 H53 -4.1412 -0.1527 7.1422 H 1 noname 0.0298 110 H54 -2.8189 -1.1664 5.1320 H 1 noname 0.0265 111 H55 -2.9297 -0.3502 3.5541 H 1 noname 0.0265 112 H56 -2.0051 0.3963 4.8793 H 1 noname 0.0265 113 H57 -4.9482 2.2718 4.6355 H 1 noname 0.2115 114 H58 -1.5982 0.0292 -6.9426 H 1 noname 0.0231 115 H59 -0.8032 1.5245 -6.3946 H 1 noname 0.0231 116 H60 0.1297 0.2931 -7.2787 H 1 noname 0.0231 117 H61 -2.8850 1.7806 8.0550 H 1 noname 0.0231 118 H62 -2.8865 2.5413 6.4458 H 1 noname 0.0231 119 H63 -1.9998 1.0208 6.7106 H 1 noname 0.0231 @BOND 1 1 16 1 2 1 23 1 3 19 2 1 4 2 78 1 5 24 3 1 6 3 42 1 7 23 4 1 8 4 80 1 9 26 5 1 10 5 43 1 11 28 6 1 12 6 44 1 13 30 7 1 14 7 45 1 15 31 8 1 16 8 88 1 17 34 9 1 18 9 89 1 19 10 42 2 20 11 43 2 21 12 44 2 22 13 45 2 23 50 14 1 24 14 113 1 25 15 35 1 26 15 36 1 27 15 39 1 28 16 17 1 29 16 18 1 30 16 22 1 31 17 21 1 32 17 27 1 33 17 32 1 34 18 19 1 35 18 24 1 36 18 57 1 37 19 20 1 38 19 28 1 39 20 22 1 40 20 25 1 41 20 58 1 42 21 23 1 43 21 26 1 44 21 59 1 45 22 60 1 46 22 61 1 47 23 30 1 48 24 26 1 49 24 62 1 50 25 29 1 51 25 35 1 52 25 63 1 53 26 64 1 54 27 33 1 55 27 65 1 56 27 66 1 57 28 31 1 58 28 67 1 59 29 31 1 60 29 34 1 61 29 68 1 62 30 33 1 63 30 69 1 64 31 70 1 65 32 71 1 66 32 72 1 67 32 73 1 68 33 74 1 69 33 75 1 70 34 36 1 71 34 37 1 72 35 76 1 73 35 77 1 74 36 38 1 75 36 79 1 76 37 81 1 77 37 82 1 78 37 83 1 79 38 41 1 80 38 84 1 81 38 85 1 82 39 40 1 83 39 86 1 84 39 87 1 85 40 41 1 86 40 46 1 87 40 90 1 88 41 91 1 89 41 92 1 90 42 48 1 91 43 49 1 92 44 47 1 93 45 50 1 94 46 93 1 95 46 94 1 96 46 95 1 97 47 51 1 98 47 52 1 99 47 96 1 100 48 97 1 101 48 98 1 102 48 99 1 103 49 100 1 104 49 101 1 105 49 102 1 106 50 53 1 107 50 54 1 108 51 55 1 109 51 103 1 110 51 104 1 111 52 105 1 112 52 106 1 113 52 107 1 114 53 56 1 115 53 108 1 116 53 109 1 117 54 110 1 118 54 111 1 119 54 112 1 120 55 114 1 121 55 115 1 122 55 116 1 123 56 117 1 124 56 118 1 125 56 119 1 @SUBSTRUCTURE 1 noname 1