@MOLECULE 76957349 119 122 1 SMALL USER_CHARGES @ATOM 1 S1 6.6903 4.5685 5.7094 S 1 noname 0.0200 2 O1 9.3631 -4.2318 -1.9390 O.3 1 noname -0.3927 3 O2 5.2566 3.7783 5.2897 O.3 1 noname -0.1048 4 O3 7.0477 4.2627 7.3327 O.3 1 noname -0.1168 5 O4 6.5164 6.1337 5.4908 O.2 1 noname -0.1289 6 O5 7.8770 4.0344 4.7958 O.2 1 noname -0.1289 7 N1 12.5925 -0.9233 -6.9694 N.3 1 noname -0.3138 8 N2 11.2261 1.0478 -11.2262 N.3 1 noname -0.3166 9 N3 9.2288 2.8083 -16.8118 N.3 1 noname -0.3166 10 N4 7.8624 4.7794 -21.0686 N.3 1 noname -0.3304 11 C1 8.4692 -1.4122 -0.7368 C.3 1 noname -0.0301 12 C2 8.8110 0.0842 -0.3399 C.3 1 noname -0.0262 13 C3 9.0835 -1.7890 -2.1315 C.3 1 noname -0.0085 14 C4 10.6493 -1.5112 -2.1517 C.3 1 noname -0.0301 15 C5 11.1081 -1.3331 -3.6604 C.3 1 noname -0.0263 16 C6 7.9360 0.1907 0.9697 C.3 1 noname -0.0331 17 C7 10.7144 -2.6645 -4.4454 C.3 1 noname -0.0318 18 C8 10.3415 0.1742 -0.0788 C.3 1 noname -0.0470 19 C9 11.2402 -0.4528 -1.1611 C.3 1 noname -0.0490 20 C10 8.7754 -3.1923 -2.7324 C.3 1 noname 0.0578 21 C11 6.9426 -1.5376 -0.5276 C.3 1 noname -0.0492 22 C12 6.6436 -0.5895 0.6587 C.3 1 noname -0.0493 23 C13 9.2495 -3.1852 -4.2462 C.3 1 noname -0.0233 24 C14 12.6838 -1.0999 -3.7982 C.3 1 noname -0.0458 25 C15 8.4956 1.2008 -1.4203 C.3 1 noname -0.0591 26 C16 11.1715 -2.6739 -5.9538 C.3 1 noname -0.0343 27 C17 7.6037 1.5619 1.5933 C.3 1 noname -0.0408 28 C18 10.5483 -0.0113 -4.3179 C.3 1 noname -0.0591 29 C19 13.4481 -1.9130 -4.8844 C.3 1 noname -0.0372 30 C20 12.6309 -2.1543 -6.1816 C.3 1 noname 0.0071 31 C21 6.7479 1.3589 2.8452 C.3 1 noname -0.0479 32 C22 8.9017 2.2773 1.9733 C.3 1 noname -0.0622 33 C23 6.4184 2.7190 3.4637 C.3 1 noname -0.0243 34 C24 11.9632 -1.1911 -8.2616 C.3 1 noname -0.0033 35 C25 5.5625 2.5160 4.7156 C.3 1 noname 0.0855 36 C26 11.9230 0.0971 -9.0861 C.3 1 noname -0.0280 37 C27 4.2645 1.8006 4.3356 C.3 1 noname -0.0187 38 C28 11.2645 -0.1832 -10.4384 C.3 1 noname -0.0036 39 C29 3.4087 1.5976 5.5874 C.3 1 noname -0.0602 40 C30 3.4929 2.6483 3.3222 C.3 1 noname -0.0602 41 C31 10.5969 0.7799 -12.5184 C.3 1 noname -0.0048 42 C32 10.5567 2.0682 -13.3429 C.3 1 noname -0.0394 43 C33 9.8982 1.7879 -14.6952 C.3 1 noname -0.0394 44 C34 9.8580 3.0761 -15.5196 C.3 1 noname -0.0048 45 C35 9.1904 4.0393 -17.5996 C.3 1 noname -0.0036 46 C36 8.5319 3.7590 -18.9520 C.3 1 noname -0.0283 47 C37 8.4917 5.0472 -19.7764 C.3 1 noname -0.0064 48 H1 8.9240 -2.1138 -0.0082 H 1 noname 0.0312 49 H2 8.5486 -1.1195 -2.8101 H 1 noname 0.0335 50 H3 11.1170 -2.4326 -1.7815 H 1 noname 0.0312 51 H4 8.4332 -0.3587 1.7713 H 1 noname 0.0311 52 H5 11.3427 -3.4548 -4.0059 H 1 noname 0.0310 53 H6 10.5719 -0.2725 0.8884 H 1 noname 0.0272 54 H7 10.6183 1.2206 0.0494 H 1 noname 0.0272 55 H8 11.7339 0.3378 -1.7262 H 1 noname 0.0270 56 H9 12.0793 -0.9240 -0.6494 H 1 noname 0.0270 57 H10 7.6987 -3.4134 -2.6743 H 1 noname 0.0603 58 H11 6.4235 -1.1812 -1.4174 H 1 noname 0.0270 59 H12 6.6213 -2.5629 -0.3439 H 1 noname 0.0270 60 H13 5.8564 0.1094 0.3757 H 1 noname 0.0270 61 H14 6.3533 -1.1388 1.5543 H 1 noname 0.0270 62 H15 8.5646 -2.5785 -4.8386 H 1 noname 0.0296 63 H16 9.1546 -4.1865 -4.6663 H 1 noname 0.0296 64 H17 12.8834 -0.0368 -3.9328 H 1 noname 0.0273 65 H18 13.1478 -1.3884 -2.8550 H 1 noname 0.0273 66 H19 8.7750 2.1776 -1.0254 H 1 noname 0.0236 67 H20 7.4302 1.1931 -1.6505 H 1 noname 0.0236 68 H21 9.0649 0.9994 -2.3278 H 1 noname 0.0236 69 H22 10.4772 -2.0793 -6.5476 H 1 noname 0.0285 70 H23 11.0984 -3.7088 -6.2880 H 1 noname 0.0285 71 H24 7.0540 2.1658 0.8713 H 1 noname 0.0303 72 H25 10.8949 0.0565 -5.3491 H 1 noname 0.0236 73 H26 9.4586 -0.0306 -4.3013 H 1 noname 0.0236 74 H27 10.9050 0.8527 -3.7572 H 1 noname 0.0236 75 H28 13.7606 -2.8708 -4.4684 H 1 noname 0.0282 76 H29 14.3834 -1.4094 -5.1288 H 1 noname 0.0282 77 H30 13.1674 -2.8565 -6.8197 H 1 noname 0.0464 78 H31 5.8232 0.8493 2.5744 H 1 noname 0.0270 79 H32 7.2976 0.7551 3.5671 H 1 noname 0.0270 80 H33 9.1557 -5.1032 -2.3366 H 1 noname 0.2104 81 H34 8.6669 3.2462 2.4140 H 1 noname 0.0233 82 H35 9.4514 1.6734 2.6953 H 1 noname 0.0233 83 H36 9.5114 2.4219 1.0815 H 1 noname 0.0233 84 H37 13.5450 -0.5841 -7.1181 H 1 noname 0.1224 85 H38 5.8686 3.3229 2.7417 H 1 noname 0.0294 86 H39 7.3430 3.2286 3.7345 H 1 noname 0.0294 87 H40 10.9473 -1.5529 -8.1030 H 1 noname 0.0428 88 H41 12.5387 -1.9469 -8.7963 H 1 noname 0.0428 89 H42 6.1122 1.9121 5.4376 H 1 noname 0.0626 90 H43 11.3476 0.8528 -8.5515 H 1 noname 0.0292 91 H44 12.9390 0.4588 -9.2447 H 1 noname 0.0292 92 H45 4.4993 0.8317 3.8949 H 1 noname 0.0324 93 H46 10.2486 -0.5449 -10.2798 H 1 noname 0.0428 94 H47 11.8400 -0.9389 -10.9730 H 1 noname 0.0428 95 H48 2.4840 1.0880 5.3167 H 1 noname 0.0234 96 H49 3.1739 2.5666 6.0281 H 1 noname 0.0234 97 H50 3.9584 0.9938 6.3094 H 1 noname 0.0234 98 H51 2.5682 2.1386 3.0514 H 1 noname 0.0234 99 H52 3.2581 3.6172 3.7628 H 1 noname 0.0234 100 H53 4.1026 2.7929 2.4303 H 1 noname 0.0234 101 H54 12.1787 1.3869 -11.3749 H 1 noname 0.1222 102 H55 9.5810 0.4182 -12.3598 H 1 noname 0.0427 103 H56 11.1723 0.0242 -13.0531 H 1 noname 0.0427 104 H57 6.2139 4.1901 7.8426 H 1 noname 0.2408 105 H58 9.9813 2.8239 -12.8082 H 1 noname 0.0280 106 H59 11.5726 2.4299 -13.5015 H 1 noname 0.0280 107 H60 8.8823 1.4262 -14.5366 H 1 noname 0.0280 108 H61 10.4737 1.0322 -15.2298 H 1 noname 0.0280 109 H62 9.2826 3.8318 -14.9850 H 1 noname 0.0427 110 H63 10.8739 3.4378 -15.6782 H 1 noname 0.0427 111 H64 8.2762 2.4691 -16.6631 H 1 noname 0.1222 112 H65 8.6149 4.7950 -17.0650 H 1 noname 0.0428 113 H66 10.2063 4.4010 -17.7582 H 1 noname 0.0428 114 H67 7.5159 3.3972 -18.7934 H 1 noname 0.0292 115 H68 9.1073 3.0032 -19.4866 H 1 noname 0.0292 116 H69 7.9162 5.8029 -19.2418 H 1 noname 0.0426 117 H70 9.5076 5.4089 -19.9350 H 1 noname 0.0426 118 H71 7.8356 5.6399 -21.6193 H 1 noname 0.1184 119 H72 6.9099 4.4402 -20.9199 H 1 noname 0.1184 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 6 2 5 20 2 1 6 2 80 1 7 35 3 1 8 4 104 1 9 30 7 1 10 7 34 1 11 7 84 1 12 8 38 1 13 8 41 1 14 8 101 1 15 9 44 1 16 9 45 1 17 9 111 1 18 10 47 1 19 10 118 1 20 10 119 1 21 11 12 1 22 11 13 1 23 11 21 1 24 11 48 1 25 12 16 1 26 12 18 1 27 12 25 1 28 13 14 1 29 13 20 1 30 13 49 1 31 14 15 1 32 14 19 1 33 14 50 1 34 15 17 1 35 15 24 1 36 15 28 1 37 16 22 1 38 16 27 1 39 16 51 1 40 17 23 1 41 17 26 1 42 17 52 1 43 18 19 1 44 18 53 1 45 18 54 1 46 19 55 1 47 19 56 1 48 20 23 1 49 20 57 1 50 21 22 1 51 21 58 1 52 21 59 1 53 22 60 1 54 22 61 1 55 23 62 1 56 23 63 1 57 24 29 1 58 24 64 1 59 24 65 1 60 25 66 1 61 25 67 1 62 25 68 1 63 26 30 1 64 26 69 1 65 26 70 1 66 27 31 1 67 27 32 1 68 27 71 1 69 28 72 1 70 28 73 1 71 28 74 1 72 29 30 1 73 29 75 1 74 29 76 1 75 30 77 1 76 31 33 1 77 31 78 1 78 31 79 1 79 32 81 1 80 32 82 1 81 32 83 1 82 33 35 1 83 33 85 1 84 33 86 1 85 34 36 1 86 34 87 1 87 34 88 1 88 35 37 1 89 35 89 1 90 36 38 1 91 36 90 1 92 36 91 1 93 37 39 1 94 37 40 1 95 37 92 1 96 38 93 1 97 38 94 1 98 39 95 1 99 39 96 1 100 39 97 1 101 40 98 1 102 40 99 1 103 40 100 1 104 41 42 1 105 41 102 1 106 41 103 1 107 42 43 1 108 42 105 1 109 42 106 1 110 43 44 1 111 43 107 1 112 43 108 1 113 44 109 1 114 44 110 1 115 45 46 1 116 45 112 1 117 45 113 1 118 46 47 1 119 46 114 1 120 46 115 1 121 47 116 1 122 47 117 1 @SUBSTRUCTURE 1 noname 1