@MOLECULE 90479058 111 116 1 SMALL USER_CHARGES @ATOM 1 O1 6.6225 4.5120 1.5287 O.2 1 noname -0.2885 2 O2 3.5693 4.6161 6.0850 O.2 1 noname -0.2885 3 O3 2.4535 1.7679 -0.0939 O.2 1 noname -0.2882 4 O4 0.5489 7.0399 2.3848 O.2 1 noname -0.2984 5 O5 -1.6698 3.4846 -0.3426 O.2 1 noname -0.2895 6 O6 0.4524 0.0977 1.9646 O.3 1 noname -0.1970 7 O7 4.0873 0.3913 4.1528 O.2 1 noname -0.2892 8 O8 1.5266 -0.4970 0.1131 O.2 1 noname -0.2456 9 O9 1.3022 3.3195 4.1231 O.2 1 noname -0.2820 10 O10 -1.3405 1.2013 6.5179 O.3 1 noname -0.2700 11 N1 5.6188 4.5476 5.1018 N.3 1 noname -0.0561 12 N2 4.5355 3.8340 1.8979 N.3 1 noname -0.0579 13 N3 1.7570 3.8488 0.3666 N.3 1 noname -0.0552 14 N4 3.2215 1.7967 5.6837 N.3 1 noname -0.0658 15 N5 -0.1677 1.8675 -0.7128 N.3 1 noname -0.0627 16 N6 0.6052 1.1972 4.4680 N.3 1 noname -0.0565 17 N7 10.4186 2.2161 2.0946 N.3 1 noname -0.1478 18 N8 -0.3576 4.6574 5.6002 N.2 1 noname -0.2123 19 C1 5.8763 5.1242 3.7407 C.3 1 noname 0.0909 20 C2 7.2811 5.7856 3.8585 C.3 1 noname -0.0273 21 C3 7.5679 5.9304 5.3584 C.3 1 noname -0.0379 22 C4 6.4302 5.2050 6.0804 C.3 1 noname 0.0067 23 C5 5.7005 4.4217 2.3747 C.2 1 noname 0.0534 24 C6 4.2934 3.0165 0.6730 C.3 1 noname 0.0946 25 C7 4.5265 3.8853 5.7190 C.2 1 noname 0.0540 26 C8 0.3835 3.6396 0.9304 C.3 1 noname 0.0975 27 C9 2.7969 2.8865 0.2902 C.2 1 noname 0.0546 28 C10 4.9486 1.5727 0.9227 C.3 1 noname -0.0032 29 C11 2.1203 5.1435 -0.1417 C.3 1 noname 0.0136 30 C12 4.4325 2.4442 6.1474 C.3 1 noname 0.0852 31 C13 -0.2332 4.8978 1.7098 C.3 1 noname 0.0307 32 C14 1.2050 6.3300 0.2294 C.3 1 noname 0.0194 33 C15 3.4138 3.9609 2.7287 C.3 1 noname -0.0048 34 C16 0.5225 6.1407 1.5094 C.2 1 noname 0.1349 35 C17 -0.5482 3.0032 -0.0581 C.2 1 noname 0.0510 36 C18 6.3950 1.5311 1.2949 C.2 1 noname -0.0855 37 C19 4.3918 2.2929 7.6981 C.3 1 noname -0.0408 38 C20 1.7254 0.3871 4.2354 C.3 1 noname 0.1147 39 C21 3.0683 0.8847 4.6737 C.2 1 noname 0.0505 40 C22 -0.5479 0.4874 -0.4428 C.3 1 noname 0.1257 41 C23 1.6128 -0.2404 2.8046 C.3 1 noname 0.0887 42 C24 6.9071 1.0999 2.5572 C.2 1 noname -0.0601 43 C25 7.3050 1.9859 0.3329 C.2 1 noname -0.0601 44 C26 0.4648 -0.0144 0.5700 C.2 1 noname 0.1529 45 C27 -0.5926 -0.2848 -1.7621 C.2 1 noname -0.0431 46 C28 8.2799 1.2561 2.8704 C.2 1 noname -0.0683 47 C29 8.6511 2.1459 0.6349 C.2 1 noname -0.0683 48 C30 9.1339 1.8451 1.9145 C.2 1 noname -0.0355 49 C31 1.9073 -1.7715 2.8185 C.3 1 noname -0.0360 50 C32 -1.3737 0.1907 -2.8604 C.2 1 noname -0.0495 51 C33 0.1247 -1.4941 -2.0304 C.2 1 noname -0.0495 52 C34 0.5106 2.5343 4.6404 C.2 1 noname 0.0523 53 C35 -1.3921 -0.4546 -4.1300 C.2 1 noname -0.0585 54 C36 0.1911 -2.0867 -3.3005 C.2 1 noname -0.0585 55 C37 -0.5843 -1.5859 -4.3446 C.2 1 noname -0.0611 56 C38 -0.3724 3.2496 5.5038 C.2 1 noname 0.0664 57 C39 10.8568 3.3473 2.8284 C.3 1 noname -0.0115 58 C40 -1.2273 2.5666 6.3905 C.2 1 noname 0.0655 59 C41 -2.0120 3.3065 7.2961 C.2 1 noname -0.0012 60 C42 -1.0724 5.3845 6.4518 C.2 1 noname -0.0066 61 C43 -1.9446 4.7162 7.3320 C.2 1 noname -0.0097 62 H1 5.1845 5.9724 3.6495 H 1 noname 0.0568 63 H2 7.2980 6.7633 3.3625 H 1 noname 0.0288 64 H3 8.0776 5.1805 3.4129 H 1 noname 0.0288 65 H4 7.5982 6.9847 5.6466 H 1 noname 0.0280 66 H5 8.5190 5.4621 5.6214 H 1 noname 0.0280 67 H6 5.8393 5.9534 6.6311 H 1 noname 0.0436 68 H7 6.8257 4.4849 6.7978 H 1 noname 0.0436 69 H8 4.7738 3.4658 -0.2080 H 1 noname 0.0572 70 H9 0.4556 2.8754 1.7107 H 1 noname 0.0573 71 H10 4.3878 1.0720 1.7079 H 1 noname 0.0337 72 H11 4.8364 0.9343 0.0357 H 1 noname 0.0337 73 H12 2.1479 5.0467 -1.2275 H 1 noname 0.0440 74 H13 3.1257 5.4191 0.1899 H 1 noname 0.0440 75 H14 5.3305 1.9194 5.8224 H 1 noname 0.0563 76 H15 -1.2670 5.1340 1.4308 H 1 noname 0.0368 77 H16 -0.2780 4.7241 2.7866 H 1 noname 0.0368 78 H17 0.4400 6.4344 -0.5395 H 1 noname 0.0359 79 H18 1.8087 7.2392 0.2611 H 1 noname 0.0359 80 H19 2.7170 4.6700 2.3392 H 1 noname 0.0399 81 H20 3.0338 2.9547 2.8251 H 1 noname 0.0399 82 H21 3.5117 4.3838 3.6771 H 1 noname 0.0399 83 H22 5.2701 2.7573 8.1524 H 1 noname 0.0251 84 H23 3.4922 2.7598 8.1126 H 1 noname 0.0251 85 H24 4.3841 1.2323 7.9727 H 1 noname 0.0251 86 H25 2.4054 2.0089 6.1626 H 1 noname 0.1318 87 H26 0.5374 2.0008 -1.3615 H 1 noname 0.1322 88 H27 1.5195 -0.3797 4.9782 H 1 noname 0.0594 89 H28 -1.5421 0.5068 0.0265 H 1 noname 0.0630 90 H29 2.4458 0.1935 2.2628 H 1 noname 0.0628 91 H30 6.3147 0.6965 3.2679 H 1 noname 0.0626 92 H31 6.9629 2.2508 -0.6030 H 1 noname 0.0626 93 H32 8.6360 0.9599 3.7771 H 1 noname 0.0639 94 H33 9.2682 2.5356 -0.0807 H 1 noname 0.0639 95 H34 -0.2004 0.7231 4.6042 H 1 noname 0.1323 96 H35 2.7784 -1.9830 3.4402 H 1 noname 0.0257 97 H36 1.0498 -2.3225 3.2056 H 1 noname 0.0257 98 H37 2.1276 -2.1363 1.8155 H 1 noname 0.0257 99 H38 -1.9319 1.0198 -2.7437 H 1 noname 0.0626 100 H39 0.6382 -2.0006 -1.3079 H 1 noname 0.0626 101 H40 11.0788 1.8222 1.5013 H 1 noname 0.1277 102 H41 -1.9739 -0.1040 -4.8862 H 1 noname 0.0622 103 H42 0.7981 -2.8877 -3.4522 H 1 noname 0.0622 104 H43 -0.5649 -2.0588 -5.2578 H 1 noname 0.0622 105 H44 11.9436 3.3121 2.9878 H 1 noname 0.0395 106 H45 10.3534 3.4764 3.8004 H 1 noname 0.0395 107 H46 10.6304 4.1632 2.1843 H 1 noname 0.0395 108 H47 -2.6391 2.8267 7.9458 H 1 noname 0.0651 109 H48 -0.9538 6.3900 6.4340 H 1 noname 0.0839 110 H49 -2.4964 5.2568 7.9683 H 1 noname 0.0639 111 H50 -1.1927 0.8267 5.6279 H 1 noname 0.2182 @BOND 1 1 23 2 2 2 25 2 3 3 27 2 4 4 34 2 5 5 35 2 6 6 41 1 7 6 44 1 8 7 39 2 9 8 44 2 10 9 52 2 11 10 58 1 12 10 111 1 13 11 19 1 14 11 22 1 15 11 25 1 16 12 23 1 17 12 24 1 18 12 33 1 19 13 26 1 20 13 27 1 21 13 29 1 22 14 30 1 23 14 39 1 24 14 86 1 25 15 35 1 26 15 40 1 27 15 87 1 28 38 16 1 29 16 52 1 30 16 95 1 31 17 48 1 32 17 57 1 33 17 101 1 34 18 56 1 35 18 60 2 36 19 20 1 37 19 23 1 38 19 62 1 39 20 21 1 40 20 63 1 41 20 64 1 42 21 22 1 43 21 65 1 44 21 66 1 45 22 67 1 46 22 68 1 47 24 27 1 48 24 28 1 49 24 69 1 50 25 30 1 51 26 31 1 52 26 35 1 53 26 70 1 54 28 36 1 55 28 71 1 56 28 72 1 57 29 32 1 58 29 73 1 59 29 74 1 60 30 37 1 61 30 75 1 62 31 34 1 63 31 76 1 64 31 77 1 65 32 34 1 66 32 78 1 67 32 79 1 68 33 80 1 69 33 81 1 70 33 82 1 71 36 42 2 72 36 43 1 73 37 83 1 74 37 84 1 75 37 85 1 76 38 39 1 77 38 41 1 78 38 88 1 79 40 44 1 80 40 45 1 81 40 89 1 82 41 49 1 83 41 90 1 84 42 46 1 85 42 91 1 86 43 47 2 87 43 92 1 88 45 50 2 89 45 51 1 90 46 48 2 91 46 93 1 92 47 48 1 93 47 94 1 94 49 96 1 95 49 97 1 96 49 98 1 97 50 53 1 98 50 99 1 99 51 54 2 100 51 100 1 101 52 56 1 102 53 55 2 103 53 102 1 104 54 55 1 105 54 103 1 106 55 104 1 107 56 58 2 108 57 105 1 109 57 106 1 110 57 107 1 111 58 59 1 112 59 61 2 113 59 108 1 114 60 61 1 115 60 109 1 116 61 110 1 @SUBSTRUCTURE 1 noname 1