@MOLECULE 91800071 110 116 1 SMALL USER_CHARGES @ATOM 1 O1 1.2225 -5.3876 -8.2063 O.3 1 noname -0.3717 2 O2 2.0743 -2.2169 -8.3565 O.3 1 noname -0.1992 3 O3 1.1576 -1.5364 -5.4699 O.3 1 noname -0.2028 4 O4 2.0439 -4.1574 -3.4814 O.3 1 noname -0.3860 5 O5 5.5748 -5.9263 -7.0965 O.3 1 noname -0.3918 6 O6 6.2365 -4.6852 -5.0884 O.2 1 noname -0.2841 7 O7 6.4648 -4.0019 -2.7018 O.3 1 noname -0.3807 8 O8 2.1890 -2.3376 0.0686 O.3 1 noname -0.1926 9 O9 2.8421 -0.3248 -9.3952 O.2 1 noname -0.2545 10 O10 -0.8093 -1.4825 -4.3895 O.2 1 noname -0.2580 11 O11 2.9292 -3.9776 1.4478 O.2 1 noname -0.2422 12 O12 3.3611 -0.9024 2.3291 O.3 1 noname -0.3805 13 O13 1.2745 -0.3176 5.8632 O.3 1 noname -0.1910 14 O14 4.2714 -1.6728 6.3612 O.3 1 noname -0.3746 15 O15 0.4296 -2.4555 5.9166 O.2 1 noname -0.2484 16 N1 2.4296 -1.9228 4.9342 N.3 1 noname -0.0002 17 C1 2.6339 -3.4953 -6.1320 C.3 1 noname 0.0381 18 C2 1.9752 -3.4926 -7.6014 C.3 1 noname 0.1337 19 C3 3.8876 -4.5343 -5.7504 C.3 1 noname 0.0635 20 C4 2.3866 -4.6188 -8.5524 C.3 1 noname 0.0925 21 C5 1.5397 -2.8649 -5.0885 C.3 1 noname 0.1041 22 C6 2.0425 -2.7266 -3.6189 C.3 1 noname 0.1036 23 C7 4.6363 -4.8315 -7.1452 C.3 1 noname 0.0695 24 C8 3.7852 -5.2286 -8.3846 C.3 1 noname 0.0034 25 C9 3.4146 -1.8682 -3.4506 C.3 1 noname 0.0204 26 C10 0.5828 -4.2083 -7.7068 C.3 1 noname 0.0799 27 C11 5.1132 -4.2278 -4.7550 C.2 1 noname 0.1627 28 C12 1.2587 -2.6388 -2.2454 C.3 1 noname 0.0103 29 C13 4.2334 -2.8805 -2.7372 C.2 1 noname -0.0303 30 C14 3.3580 -5.9394 -5.3276 C.3 1 noname -0.0496 31 C15 5.4019 -3.4103 -3.4912 C.3 1 noname 0.1350 32 C16 2.2884 -3.1414 -1.1156 C.3 1 noname 0.0914 33 C17 3.7441 -3.3541 -1.5455 C.2 1 noname -0.0351 34 C18 3.2276 -0.5263 -2.6090 C.3 1 noname -0.0531 35 C19 4.1234 -1.1432 -4.7154 C.3 1 noname -0.0531 36 C20 4.5766 -4.2285 -0.7206 C.3 1 noname -0.0409 37 C21 3.1147 -1.4077 -8.8229 C.2 1 noname 0.1417 38 C22 0.0557 -0.8632 -5.0383 C.2 1 noname 0.0886 39 C23 4.5491 -1.6939 -8.7179 C.3 1 noname 0.0221 40 C24 2.5458 -2.7929 1.2970 C.2 1 noname 0.1582 41 C25 -0.2626 0.5463 -5.2912 C.2 1 noname -0.0033 42 C26 2.3937 -1.9461 2.4845 C.3 1 noname 0.1597 43 C27 -1.5322 1.1916 -4.9823 C.2 1 noname -0.0059 44 C28 0.7227 1.3933 -5.8554 C.2 1 noname -0.0059 45 C29 2.5378 -2.8136 3.8066 C.3 1 noname 0.0826 46 C30 -1.7844 2.5464 -5.2464 C.2 1 noname -0.0428 47 C31 0.4683 2.7596 -6.1166 C.2 1 noname -0.0428 48 C32 1.6097 -4.0240 3.8661 C.2 1 noname -0.0458 49 C33 -0.7804 3.3360 -5.8186 C.2 1 noname -0.0354 50 C34 3.4567 -1.0254 5.3750 C.3 1 noname 0.1454 51 C35 2.5973 0.2059 5.8679 C.3 1 noname 0.1136 52 C36 1.2997 -1.6285 5.5809 C.2 1 noname 0.0644 53 C37 1.8602 -5.0279 4.8322 C.2 1 noname -0.0513 54 C38 0.5201 -4.2444 2.9668 C.2 1 noname -0.0513 55 C39 2.7168 1.4684 4.9832 C.3 1 noname -0.0314 56 C40 2.7160 0.6987 7.3214 C.3 1 noname -0.0314 57 C41 1.0501 -6.1800 4.9047 C.2 1 noname -0.0590 58 C42 -0.2562 -5.4106 3.0060 C.2 1 noname -0.0590 59 C43 -0.0030 -6.3706 3.9920 C.2 1 noname -0.0612 60 H1 3.2008 -2.6592 -6.4007 H 1 noname 0.0373 61 H2 2.2524 -4.3442 -9.6047 H 1 noname 0.0635 62 H3 0.5953 -3.4363 -5.0673 H 1 noname 0.0645 63 H4 5.2638 -3.9583 -7.3932 H 1 noname 0.0611 64 H5 3.6400 -6.3084 -8.4219 H 1 noname 0.0321 65 H6 4.3827 -4.9594 -9.2678 H 1 noname 0.0321 66 H7 -0.0882 -3.7620 -8.4494 H 1 noname 0.0598 67 H8 0.0180 -4.4359 -6.8073 H 1 noname 0.0598 68 H9 0.3196 -3.2372 -2.2050 H 1 noname 0.0327 69 H10 0.9087 -1.6222 -2.0571 H 1 noname 0.0327 70 H11 4.1659 -6.6541 -5.2199 H 1 noname 0.0241 71 H12 2.6547 -6.3106 -6.0639 H 1 noname 0.0241 72 H13 2.8583 -5.9911 -4.3830 H 1 noname 0.0241 73 H14 5.9968 -2.5466 -3.7675 H 1 noname 0.0732 74 H15 1.8807 -4.1383 -0.8576 H 1 noname 0.0659 75 H16 4.1070 0.1147 -2.6049 H 1 noname 0.0240 76 H17 2.4421 0.0595 -3.0648 H 1 noname 0.0240 77 H18 2.9672 -0.6426 -1.5717 H 1 noname 0.0240 78 H19 4.9335 -0.4569 -4.4220 H 1 noname 0.0240 79 H20 3.4307 -0.5024 -5.2691 H 1 noname 0.0240 80 H21 4.6638 -1.7308 -5.4463 H 1 noname 0.0240 81 H22 1.1378 -4.5005 -3.6286 H 1 noname 0.2110 82 H23 5.9863 -6.0433 -7.9782 H 1 noname 0.2104 83 H24 4.4000 -5.2673 -0.9996 H 1 noname 0.0277 84 H25 4.3232 -4.0862 0.3299 H 1 noname 0.0277 85 H26 5.6271 -3.9837 -0.8774 H 1 noname 0.0277 86 H27 7.2848 -4.0431 -3.2368 H 1 noname 0.2115 87 H28 4.9841 -1.7414 -9.7162 H 1 noname 0.0336 88 H29 4.6930 -2.6492 -8.2130 H 1 noname 0.0336 89 H30 5.0364 -0.9039 -8.1465 H 1 noname 0.0336 90 H31 1.4008 -1.4739 2.4716 H 1 noname 0.0731 91 H32 -2.2873 0.6499 -4.5628 H 1 noname 0.0631 92 H33 1.6514 1.0340 -6.0890 H 1 noname 0.0631 93 H34 3.5730 -3.2004 3.8159 H 1 noname 0.0557 94 H35 3.1749 -0.4044 1.5059 H 1 noname 0.2112 95 H36 -2.7001 2.9473 -5.0262 H 1 noname 0.0622 96 H37 1.2019 3.3395 -6.5336 H 1 noname 0.0622 97 H38 -0.9564 4.3270 -6.0190 H 1 noname 0.0622 98 H39 4.1484 -0.7754 4.5599 H 1 noname 0.0813 99 H40 2.6466 -4.9302 5.4847 H 1 noname 0.0626 100 H41 0.2801 -3.5854 2.2247 H 1 noname 0.0626 101 H42 3.7023 1.1358 7.4774 H 1 noname 0.0261 102 H43 1.9508 1.4507 7.5137 H 1 noname 0.0261 103 H44 2.5791 -0.1414 8.0022 H 1 noname 0.0261 104 H45 3.7419 1.8375 5.0135 H 1 noname 0.0261 105 H46 2.0420 2.2388 5.3564 H 1 noname 0.0261 106 H47 2.4506 1.2188 3.9561 H 1 noname 0.0261 107 H48 4.9726 -1.0572 6.6608 H 1 noname 0.2123 108 H49 1.2309 -6.8792 5.6233 H 1 noname 0.0622 109 H50 -0.9945 -5.5479 2.3118 H 1 noname 0.0622 110 H51 -0.5932 -7.1964 4.0456 H 1 noname 0.0622 @BOND 1 1 20 1 2 1 26 1 3 18 2 1 4 2 37 1 5 21 3 1 6 3 38 1 7 22 4 1 8 4 81 1 9 23 5 1 10 5 82 1 11 6 27 2 12 31 7 1 13 7 86 1 14 32 8 1 15 8 40 1 16 9 37 2 17 10 38 2 18 11 40 2 19 42 12 1 20 12 94 1 21 13 51 1 22 13 52 1 23 50 14 1 24 14 107 1 25 15 52 2 26 45 16 1 27 16 50 1 28 16 52 1 29 17 18 1 30 17 19 1 31 17 21 1 32 17 60 1 33 18 20 1 34 18 26 1 35 19 23 1 36 19 27 1 37 19 30 1 38 20 24 1 39 20 61 1 40 21 22 1 41 21 62 1 42 22 25 1 43 22 28 1 44 23 24 1 45 23 63 1 46 24 64 1 47 24 65 1 48 25 29 1 49 25 34 1 50 25 35 1 51 26 66 1 52 26 67 1 53 27 31 1 54 28 32 1 55 28 68 1 56 28 69 1 57 29 31 1 58 29 33 2 59 30 70 1 60 30 71 1 61 30 72 1 62 31 73 1 63 32 33 1 64 32 74 1 65 33 36 1 66 34 75 1 67 34 76 1 68 34 77 1 69 35 78 1 70 35 79 1 71 35 80 1 72 36 83 1 73 36 84 1 74 36 85 1 75 37 39 1 76 38 41 1 77 39 87 1 78 39 88 1 79 39 89 1 80 40 42 1 81 41 43 2 82 41 44 1 83 42 45 1 84 42 90 1 85 43 46 1 86 43 91 1 87 44 47 2 88 44 92 1 89 45 48 1 90 45 93 1 91 46 49 2 92 46 95 1 93 47 49 1 94 47 96 1 95 48 53 2 96 48 54 1 97 49 97 1 98 50 51 1 99 50 98 1 100 51 55 1 101 51 56 1 102 53 57 1 103 53 99 1 104 54 58 2 105 54 100 1 106 55 104 1 107 55 105 1 108 55 106 1 109 56 101 1 110 56 102 1 111 56 103 1 112 57 59 2 113 57 108 1 114 58 59 1 115 58 109 1 116 59 110 1 @SUBSTRUCTURE 1 noname 1