@MOLECULE 91617675 110 112 1 SMALL USER_CHARGES @ATOM 1 O1 5.6731 9.0692 -3.0494 O.3 1 noname -0.3927 2 O2 5.5385 14.1211 -0.6256 O.3 1 noname -0.2679 3 O3 6.6875 4.1863 -1.1957 O.3 1 noname -0.3930 4 O4 8.2726 14.4782 -2.9687 O.3 1 noname -0.1995 5 O5 6.3554 15.5910 -2.5705 O.2 1 noname -0.2444 6 C1 3.2525 9.4418 -0.4520 C.3 1 noname -0.0288 7 C2 3.1036 10.6168 -1.4644 C.3 1 noname -0.0313 8 C3 4.4414 8.5741 -0.9798 C.3 1 noname -0.0117 9 C4 4.3758 8.7759 -2.5297 C.3 1 noname 0.0575 10 C5 3.4246 9.9650 -2.8156 C.3 1 noname -0.0233 11 C6 3.3793 9.9057 1.0363 C.3 1 noname 0.0095 12 C7 4.0483 11.8420 -1.2771 C.3 1 noname 0.0191 13 C8 4.3994 7.0795 -0.5276 C.3 1 noname -0.0452 14 C9 4.1413 11.1724 1.2299 C.2 1 noname -0.0522 15 C10 4.4626 12.0894 0.1339 C.2 1 noname -0.0301 16 C11 5.6075 6.3382 -1.1038 C.3 1 noname -0.0266 17 C12 5.2218 13.2767 0.3790 C.2 1 noname -0.0074 18 C13 4.5601 11.4534 2.5663 C.2 1 noname -0.0764 19 C14 5.5663 4.8743 -0.6609 C.3 1 noname 0.0541 20 C15 5.6328 13.5391 1.7164 C.2 1 noname -0.0395 21 C16 5.3081 12.6465 2.7763 C.2 1 noname -0.0620 22 C17 5.6049 4.8024 0.8669 C.3 1 noname -0.0270 23 C18 5.5638 3.3385 1.3098 C.3 1 noname -0.0508 24 C19 6.7824 13.7369 -1.1925 C.3 1 noname 0.1392 25 C20 5.6024 3.2666 2.8376 C.3 1 noname -0.0534 26 C21 5.5613 1.8027 3.2805 C.3 1 noname -0.0561 27 C22 7.1249 14.6501 -2.2790 C.2 1 noname 0.1538 28 C23 5.5999 1.7308 4.8083 C.3 1 noname -0.0654 29 C24 8.3477 14.8712 -4.3312 C.3 1 noname 0.0565 30 C25 9.7467 14.5698 -4.8725 C.3 1 noname -0.0289 31 C26 9.8276 14.9932 -6.3405 C.3 1 noname -0.0511 32 C27 11.2266 14.6919 -6.8818 C.3 1 noname -0.0532 33 C28 11.3076 15.1153 -8.3498 C.3 1 noname -0.0533 34 C29 12.7065 14.8139 -8.8911 C.3 1 noname -0.0533 35 C30 12.7875 15.2373 -10.3591 C.3 1 noname -0.0533 36 C31 14.1865 14.9360 -10.9004 C.3 1 noname -0.0533 37 C32 14.2674 15.3594 -12.3684 C.3 1 noname -0.0533 38 C33 15.6664 15.0580 -12.9097 C.3 1 noname -0.0533 39 C34 15.7474 15.4814 -14.3777 C.3 1 noname -0.0533 40 C35 17.1463 15.1801 -14.9190 C.3 1 noname -0.0533 41 C36 17.2273 15.6035 -16.3870 C.3 1 noname -0.0533 42 C37 18.6262 15.3021 -16.9283 C.3 1 noname -0.0535 43 C38 18.7072 15.7256 -18.3963 C.3 1 noname -0.0561 44 C39 20.1062 15.4242 -18.9376 C.3 1 noname -0.0654 45 H1 2.3164 8.8675 -0.5039 H 1 noname 0.0313 46 H2 2.0734 10.9808 -1.4614 H 1 noname 0.0310 47 H3 5.3891 9.0046 -0.6075 H 1 noname 0.0332 48 H4 3.9890 7.8975 -3.0613 H 1 noname 0.0603 49 H5 2.5048 9.5940 -3.2677 H 1 noname 0.0296 50 H6 3.8569 10.6751 -3.5206 H 1 noname 0.0296 51 H7 2.3849 10.0099 1.4704 H 1 noname 0.0319 52 H8 3.8145 9.1203 1.6542 H 1 noname 0.0319 53 H9 3.5684 12.7353 -1.6769 H 1 noname 0.0320 54 H10 4.9685 11.7137 -1.8470 H 1 noname 0.0320 55 H11 3.4819 6.6159 -0.8901 H 1 noname 0.0271 56 H12 4.4269 7.0283 0.5608 H 1 noname 0.0271 57 H13 5.5799 6.3894 -2.1922 H 1 noname 0.0293 58 H14 6.5250 6.8018 -0.7413 H 1 noname 0.0293 59 H15 5.6160 9.1928 -4.0199 H 1 noname 0.2104 60 H16 4.3329 10.8259 3.3376 H 1 noname 0.0625 61 H17 4.6488 4.4107 -1.0234 H 1 noname 0.0600 62 H18 6.1698 14.3823 1.9188 H 1 noname 0.0650 63 H19 5.6226 12.8696 3.7206 H 1 noname 0.0623 64 H20 4.7443 5.3305 1.2774 H 1 noname 0.0293 65 H21 6.5224 5.2660 1.2294 H 1 noname 0.0293 66 H22 4.6463 2.8749 0.9473 H 1 noname 0.0267 67 H23 6.4244 2.8104 0.8993 H 1 noname 0.0267 68 H24 6.6628 4.2323 -2.1743 H 1 noname 0.2104 69 H25 6.7063 12.7216 -1.5816 H 1 noname 0.0682 70 H26 7.5578 13.7755 -0.4274 H 1 noname 0.0682 71 H27 4.7418 3.7947 3.2481 H 1 noname 0.0266 72 H28 6.5199 3.7302 3.2001 H 1 noname 0.0266 73 H29 4.6438 1.3391 2.9180 H 1 noname 0.0264 74 H30 6.4219 1.2746 2.8700 H 1 noname 0.0264 75 H31 5.5706 0.6878 5.1238 H 1 noname 0.0230 76 H32 4.7393 2.2589 5.2188 H 1 noname 0.0230 77 H33 6.5174 2.1944 5.1708 H 1 noname 0.0230 78 H34 7.6074 14.3189 -4.9100 H 1 noname 0.0573 79 H35 8.1491 15.9398 -4.4126 H 1 noname 0.0573 80 H36 9.9453 13.5012 -4.7911 H 1 noname 0.0290 81 H37 10.4870 15.1221 -4.2937 H 1 noname 0.0290 82 H38 9.0873 14.4409 -6.9193 H 1 noname 0.0267 83 H39 9.6290 16.0619 -6.4219 H 1 noname 0.0267 84 H40 11.4252 13.6232 -6.8004 H 1 noname 0.0266 85 H41 11.9669 15.2442 -6.3030 H 1 noname 0.0266 86 H42 10.5673 14.5630 -8.9286 H 1 noname 0.0266 87 H43 11.1089 16.1839 -8.4312 H 1 noname 0.0266 88 H44 12.9052 13.7453 -8.8097 H 1 noname 0.0266 89 H45 13.4468 15.3662 -8.3123 H 1 noname 0.0266 90 H46 12.0472 14.6850 -10.9379 H 1 noname 0.0266 91 H47 12.5888 16.3060 -10.4405 H 1 noname 0.0266 92 H48 14.3851 13.8673 -10.8190 H 1 noname 0.0266 93 H49 14.9268 15.4883 -10.3216 H 1 noname 0.0266 94 H50 13.5271 14.8071 -12.9472 H 1 noname 0.0266 95 H51 14.0688 16.4280 -12.4498 H 1 noname 0.0266 96 H52 15.8650 13.9894 -12.8283 H 1 noname 0.0266 97 H53 16.4067 15.6103 -12.3309 H 1 noname 0.0266 98 H54 15.0071 14.9291 -14.9565 H 1 noname 0.0266 99 H55 15.5487 16.5501 -14.4591 H 1 noname 0.0266 100 H56 17.3450 14.1114 -14.8376 H 1 noname 0.0266 101 H57 17.8866 15.7324 -14.3402 H 1 noname 0.0266 102 H58 16.4870 15.0512 -16.9658 H 1 noname 0.0266 103 H59 17.0286 16.6721 -16.4684 H 1 noname 0.0266 104 H60 18.8249 14.2335 -16.8469 H 1 noname 0.0266 105 H61 19.3665 15.8544 -16.3495 H 1 noname 0.0266 106 H62 17.9669 15.1732 -18.9752 H 1 noname 0.0264 107 H63 18.5086 16.7942 -18.4777 H 1 noname 0.0264 108 H64 20.1639 15.7258 -19.9835 H 1 noname 0.0230 109 H65 20.3048 14.3555 -18.8562 H 1 noname 0.0230 110 H66 20.8465 15.9765 -18.3588 H 1 noname 0.0230 @BOND 1 9 1 1 2 1 59 1 3 2 17 1 4 2 24 1 5 19 3 1 6 3 68 1 7 4 27 1 8 4 29 1 9 5 27 2 10 6 7 1 11 6 8 1 12 6 11 1 13 6 45 1 14 7 10 1 15 7 12 1 16 7 46 1 17 8 9 1 18 8 13 1 19 8 47 1 20 9 10 1 21 9 48 1 22 10 49 1 23 10 50 1 24 11 14 1 25 11 51 1 26 11 52 1 27 12 15 1 28 12 53 1 29 12 54 1 30 13 16 1 31 13 55 1 32 13 56 1 33 14 15 2 34 14 18 1 35 15 17 1 36 16 19 1 37 16 57 1 38 16 58 1 39 17 20 2 40 18 21 2 41 18 60 1 42 19 22 1 43 19 61 1 44 20 21 1 45 20 62 1 46 21 63 1 47 22 23 1 48 22 64 1 49 22 65 1 50 23 25 1 51 23 66 1 52 23 67 1 53 24 27 1 54 24 69 1 55 24 70 1 56 25 26 1 57 25 71 1 58 25 72 1 59 26 28 1 60 26 73 1 61 26 74 1 62 28 75 1 63 28 76 1 64 28 77 1 65 29 30 1 66 29 78 1 67 29 79 1 68 30 31 1 69 30 80 1 70 30 81 1 71 31 32 1 72 31 82 1 73 31 83 1 74 32 33 1 75 32 84 1 76 32 85 1 77 33 34 1 78 33 86 1 79 33 87 1 80 34 35 1 81 34 88 1 82 34 89 1 83 35 36 1 84 35 90 1 85 35 91 1 86 36 37 1 87 36 92 1 88 36 93 1 89 37 38 1 90 37 94 1 91 37 95 1 92 38 39 1 93 38 96 1 94 38 97 1 95 39 40 1 96 39 98 1 97 39 99 1 98 40 41 1 99 40 100 1 100 40 101 1 101 41 42 1 102 41 102 1 103 41 103 1 104 42 43 1 105 42 104 1 106 42 105 1 107 43 44 1 108 43 106 1 109 43 107 1 110 44 108 1 111 44 109 1 112 44 110 1 @SUBSTRUCTURE 1 noname 1