@MOLECULE 71587355 100 103 1 SMALL USER_CHARGES @ATOM 1 O1 9.6922 17.6410 -7.2463 O.3 1 noname -0.3576 2 O2 7.9103 17.1539 -11.0924 O.3 1 noname -0.3928 3 O3 4.2852 3.6149 -18.9875 O.3 1 noname -0.3590 4 O4 3.6786 1.1742 -23.1198 O.3 1 noname -0.3928 5 C1 8.3927 17.1142 -7.5695 C.3 1 noname 0.1214 6 C2 9.5765 17.0757 -8.5547 C.3 1 noname 0.1023 7 C3 7.3177 18.2178 -7.7408 C.3 1 noname 0.0027 8 C4 9.5818 18.1293 -9.6888 C.3 1 noname 0.0053 9 C5 6.9782 18.4097 -9.2440 C.3 1 noname -0.0185 10 C6 8.1520 18.2885 -10.2689 C.3 1 noname 0.0576 11 C7 10.3376 15.7640 -8.8221 C.3 1 noname -0.0324 12 C8 8.0849 16.1062 -6.5899 C.2 1 noname -0.0526 13 C9 7.8421 19.5345 -7.1643 C.3 1 noname -0.0566 14 C10 6.0608 17.8886 -6.9328 C.3 1 noname -0.0566 15 C11 7.6995 14.8986 -6.9898 C.2 1 noname -0.0547 16 C12 7.3894 13.9102 -6.1465 C.2 1 noname -0.0559 17 C13 4.4765 2.6517 -20.0373 C.3 1 noname 0.0908 18 C14 4.6709 0.0841 -19.6431 C.3 1 noname -0.0090 19 C15 4.8405 1.4792 -19.2536 C.2 1 noname -0.0394 20 C16 3.2901 2.3511 -20.9970 C.3 1 noname 0.0061 21 C17 4.3913 -0.0846 -21.1496 C.3 1 noname -0.0179 22 C18 3.3770 0.9552 -21.7496 C.3 1 noname 0.0580 23 C19 7.3866 14.1897 -4.7441 C.3 1 noname -0.0398 24 C20 7.0803 12.6688 -6.5494 C.2 1 noname -0.0579 25 C21 5.1989 1.8213 -18.0211 C.2 1 noname -0.0438 26 C22 5.2955 3.2313 -18.0002 C.3 1 noname 0.0984 27 C23 5.5330 3.3070 -20.9721 C.3 1 noname -0.0317 28 C24 3.5251 -0.5341 -18.8394 C.3 1 noname -0.0559 29 C25 5.8785 -0.7415 -19.1948 C.3 1 noname -0.0559 30 C26 5.1431 3.6149 -16.6450 C.2 1 noname -0.0479 31 C27 7.0592 12.2925 -7.8319 C.2 1 noname -0.0594 32 C28 4.5407 2.7055 -15.7203 C.3 1 noname -0.0407 33 C29 5.5501 4.8042 -16.2195 C.2 1 noname -0.0548 34 C30 6.7475 11.0592 -8.2128 C.2 1 noname -0.0578 35 C31 5.4716 5.0746 -14.9351 C.2 1 noname -0.0591 36 C32 6.7623 10.8018 -9.5127 C.2 1 noname -0.0563 37 C33 5.8702 6.2796 -14.5637 C.2 1 noname -0.0579 38 C34 7.1067 11.8251 -10.4503 C.3 1 noname -0.0398 39 C35 6.4529 9.5807 -9.9327 C.2 1 noname -0.0581 40 C36 5.8268 6.5628 -13.2790 C.2 1 noname -0.0563 41 C37 6.4662 9.3078 -11.2279 C.2 1 noname -0.0605 42 C38 6.1657 7.7860 -12.9034 C.2 1 noname -0.0581 43 C39 5.4264 5.5807 -12.3200 C.3 1 noname -0.0398 44 C40 6.1471 8.0794 -11.6154 C.2 1 noname -0.0605 45 H1 9.9223 19.0865 -9.2939 H 1 noname 0.0323 46 H2 10.2355 17.8223 -10.5052 H 1 noname 0.0323 47 H3 6.4716 19.3647 -9.3831 H 1 noname 0.0299 48 H4 6.2700 17.6327 -9.5319 H 1 noname 0.0299 49 H5 8.1314 19.1724 -10.9054 H 1 noname 0.0601 50 H6 10.1638 15.4462 -9.8501 H 1 noname 0.0261 51 H7 11.4044 15.9248 -8.6669 H 1 noname 0.0261 52 H8 9.9832 14.9925 -8.1384 H 1 noname 0.0261 53 H9 8.1596 16.3108 -5.6241 H 1 noname 0.0607 54 H10 7.0861 20.3105 -7.2847 H 1 noname 0.0237 55 H11 8.0639 19.4046 -6.1050 H 1 noname 0.0237 56 H12 8.7498 19.8264 -7.6924 H 1 noname 0.0237 57 H13 5.3228 18.6789 -7.0708 H 1 noname 0.0237 58 H14 6.3177 17.8118 -5.8763 H 1 noname 0.0237 59 H15 5.6463 16.9406 -7.2758 H 1 noname 0.0237 60 H16 8.5752 17.1248 -11.8118 H 1 noname 0.2104 61 H17 7.6394 14.7227 -7.9622 H 1 noname 0.0623 62 H18 2.3523 2.4082 -20.4444 H 1 noname 0.0326 63 H19 3.2097 3.1520 -21.7320 H 1 noname 0.0326 64 H20 4.0315 -1.0955 -21.3413 H 1 noname 0.0301 65 H21 5.3408 0.0986 -21.6527 H 1 noname 0.0301 66 H22 2.3734 0.5327 -21.7007 H 1 noname 0.0601 67 H23 6.3922 14.0036 -4.3385 H 1 noname 0.0279 68 H24 7.6561 15.2332 -4.5810 H 1 noname 0.0279 69 H25 8.1096 13.5453 -4.2438 H 1 noname 0.0279 70 H26 6.8558 11.9949 -5.8598 H 1 noname 0.0625 71 H27 5.3661 1.2070 -17.2630 H 1 noname 0.0607 72 H28 6.3349 3.4847 -18.2947 H 1 noname 0.0697 73 H29 5.7429 2.6390 -21.8075 H 1 noname 0.0263 74 H30 5.1457 4.2526 -21.3515 H 1 noname 0.0263 75 H31 6.4506 3.4884 -20.4125 H 1 noname 0.0263 76 H32 3.3984 -1.5768 -19.1305 H 1 noname 0.0239 77 H33 2.6041 0.0135 -19.0395 H 1 noname 0.0239 78 H34 3.7566 -0.4794 -17.7757 H 1 noname 0.0239 79 H35 5.7386 -1.7808 -19.4920 H 1 noname 0.0239 80 H36 5.9760 -0.6836 -18.1107 H 1 noname 0.0239 81 H37 6.7812 -0.3483 -19.6623 H 1 noname 0.0239 82 H38 3.7322 0.3129 -23.5842 H 1 noname 0.2104 83 H39 7.2851 12.9609 -8.5264 H 1 noname 0.0622 84 H40 3.4631 2.8679 -15.7007 H 1 noname 0.0277 85 H41 4.9517 2.8741 -14.7249 H 1 noname 0.0277 86 H42 4.7482 1.6813 -16.0304 H 1 noname 0.0277 87 H43 5.9056 5.4740 -16.8560 H 1 noname 0.0623 88 H44 6.5136 10.3600 -7.5522 H 1 noname 0.0625 89 H45 5.1325 4.4124 -14.2819 H 1 noname 0.0622 90 H46 6.1889 6.9428 -15.2260 H 1 noname 0.0625 91 H47 6.2056 12.3581 -10.7537 H 1 noname 0.0279 92 H48 7.8030 12.5236 -9.9862 H 1 noname 0.0279 93 H49 7.5739 11.3737 -11.3255 H 1 noname 0.0279 94 H50 6.2130 8.8767 -9.2793 H 1 noname 0.0625 95 H51 6.7081 10.0024 -11.8906 H 1 noname 0.0622 96 H52 6.4274 8.4664 -13.5732 H 1 noname 0.0625 97 H53 4.3472 5.6325 -12.1758 H 1 noname 0.0279 98 H54 5.6975 4.5886 -12.6810 H 1 noname 0.0279 99 H55 5.9292 5.7723 -11.3720 H 1 noname 0.0279 100 H56 5.8984 7.3918 -10.9480 H 1 noname 0.0622 @BOND 1 1 5 1 2 1 6 1 3 10 2 1 4 2 60 1 5 3 17 1 6 3 26 1 7 22 4 1 8 4 82 1 9 5 6 1 10 5 7 1 11 5 12 1 12 6 8 1 13 6 11 1 14 7 9 1 15 7 13 1 16 7 14 1 17 8 10 1 18 8 45 1 19 8 46 1 20 9 10 1 21 9 47 1 22 9 48 1 23 10 49 1 24 11 50 1 25 11 51 1 26 11 52 1 27 12 15 2 28 12 53 1 29 13 54 1 30 13 55 1 31 13 56 1 32 14 57 1 33 14 58 1 34 14 59 1 35 15 16 1 36 15 61 1 37 16 23 1 38 16 24 2 39 17 19 1 40 17 20 1 41 17 27 1 42 18 19 1 43 18 21 1 44 18 28 1 45 18 29 1 46 19 25 2 47 20 22 1 48 20 62 1 49 20 63 1 50 21 22 1 51 21 64 1 52 21 65 1 53 22 66 1 54 23 67 1 55 23 68 1 56 23 69 1 57 24 31 1 58 24 70 1 59 25 26 1 60 25 71 1 61 26 30 1 62 26 72 1 63 27 73 1 64 27 74 1 65 27 75 1 66 28 76 1 67 28 77 1 68 28 78 1 69 29 79 1 70 29 80 1 71 29 81 1 72 30 32 1 73 30 33 2 74 31 34 2 75 31 83 1 76 32 84 1 77 32 85 1 78 32 86 1 79 33 35 1 80 33 87 1 81 34 36 1 82 34 88 1 83 35 37 2 84 35 89 1 85 36 38 1 86 36 39 2 87 37 40 1 88 37 90 1 89 38 91 1 90 38 92 1 91 38 93 1 92 39 41 1 93 39 94 1 94 40 42 2 95 40 43 1 96 41 44 2 97 41 95 1 98 42 44 1 99 42 96 1 100 43 97 1 101 43 98 1 102 43 99 1 103 44 100 1 @SUBSTRUCTURE 1 noname 1