@MOLECULE 121248338 87 86 1 SMALL USER_CHARGES @ATOM 1 O1 3.4488 4.6609 7.8198 O.2 1 noname -0.2961 2 O2 4.6045 7.7356 6.5896 O.3 1 noname -0.2138 3 O3 4.4729 1.7634 2.4915 O.2 1 noname -0.2969 4 O4 5.2387 7.5606 4.4356 O.2 1 noname -0.2494 5 O5 1.5145 3.6680 -5.0377 O.3 1 noname -0.2140 6 O6 1.5815 3.5210 -2.7913 O.2 1 noname -0.2496 7 N1 3.0850 5.4250 5.7421 N.3 1 noname -0.0713 8 N2 5.1772 3.7635 1.7592 N.3 1 noname -0.0805 9 N3 2.0803 6.4457 -4.3334 N.3 1 noname -0.3194 10 C1 -4.6467 2.3795 2.7356 C.3 1 noname -0.0533 11 C2 -5.3486 2.6035 1.3947 C.3 1 noname -0.0533 12 C3 -3.3183 3.1385 2.7490 C.3 1 noname -0.0533 13 C4 -6.6769 1.8444 1.3813 C.3 1 noname -0.0533 14 C5 -2.6164 2.9145 4.0899 C.3 1 noname -0.0533 15 C6 -7.3788 2.0684 0.0404 C.3 1 noname -0.0533 16 C7 -1.2880 3.6735 4.1033 C.3 1 noname -0.0533 17 C8 -8.7072 1.3094 0.0270 C.3 1 noname -0.0533 18 C9 -0.5862 3.4495 5.4443 C.3 1 noname -0.0528 19 C10 -9.4091 1.5334 -1.3140 C.3 1 noname -0.0533 20 C11 0.7422 4.2086 5.4577 C.3 1 noname -0.0450 21 C12 -10.7375 0.7744 -1.3274 C.3 1 noname -0.0535 22 C13 1.4441 3.9845 6.7986 C.3 1 noname 0.0212 23 C14 -11.4393 0.9984 -2.6683 C.3 1 noname -0.0561 24 C15 4.4538 5.5911 5.4477 C.3 1 noname 0.1004 25 C16 2.7117 4.7089 6.8114 C.2 1 noname 0.0407 26 C17 4.7513 5.0136 4.0625 C.3 1 noname -0.0195 27 C18 3.8295 4.3973 -1.6709 C.3 1 noname -0.0501 28 C19 4.1509 4.6907 -0.2040 C.3 1 noname -0.0401 29 C20 4.4032 3.5239 4.0455 C.3 1 noname 0.0232 30 C21 3.0994 5.5948 -2.2823 C.3 1 noname -0.0283 31 C22 -12.7677 0.2394 -2.6817 C.3 1 noname -0.0654 32 C23 4.8810 3.4932 0.4074 C.3 1 noname 0.0027 33 C24 2.7780 5.3014 -3.7491 C.3 1 noname 0.0912 34 C25 4.6870 2.9728 2.7236 C.2 1 noname 0.0372 35 C26 4.7861 7.0127 5.4639 C.2 1 noname 0.1440 36 C27 1.9274 4.1178 -3.8337 C.2 1 noname 0.1437 37 H1 -5.2815 2.7438 3.5433 H 1 noname 0.0266 38 H2 -4.4582 1.3148 2.8736 H 1 noname 0.0266 39 H3 -5.5371 3.6681 1.2566 H 1 noname 0.0266 40 H4 -4.7138 2.2392 0.5870 H 1 noname 0.0266 41 H5 -3.5068 4.2032 2.6110 H 1 noname 0.0266 42 H6 -2.6835 2.7742 1.9413 H 1 noname 0.0266 43 H7 -7.3117 2.2087 2.1890 H 1 noname 0.0266 44 H8 -6.4884 0.7798 1.5193 H 1 noname 0.0266 45 H9 -3.2512 3.2788 4.8976 H 1 noname 0.0266 46 H10 -2.4279 1.8498 4.2280 H 1 noname 0.0266 47 H11 -7.5673 3.1331 -0.0977 H 1 noname 0.0266 48 H12 -6.7440 1.7041 -0.7674 H 1 noname 0.0266 49 H13 -1.4765 4.7382 3.9653 H 1 noname 0.0266 50 H14 -0.6532 3.3092 3.2956 H 1 noname 0.0266 51 H15 -9.3420 1.6737 0.8347 H 1 noname 0.0266 52 H16 -8.5187 0.2447 0.1650 H 1 noname 0.0266 53 H17 -1.2210 3.8138 6.2520 H 1 noname 0.0267 54 H18 -0.3977 2.3848 5.5823 H 1 noname 0.0267 55 H19 -9.5976 2.5981 -1.4520 H 1 noname 0.0266 56 H20 -8.7743 1.1691 -2.1217 H 1 noname 0.0266 57 H21 0.5537 5.2732 5.3196 H 1 noname 0.0271 58 H22 1.3770 3.8442 4.6500 H 1 noname 0.0271 59 H23 -11.3723 1.1387 -0.5197 H 1 noname 0.0266 60 H24 -10.5490 -0.2903 -1.1893 H 1 noname 0.0266 61 H25 0.8093 4.3488 7.6063 H 1 noname 0.0361 62 H26 1.6326 2.9199 6.9366 H 1 noname 0.0361 63 H27 -11.6278 2.0631 -2.8063 H 1 noname 0.0264 64 H28 -10.8045 0.6341 -3.4760 H 1 noname 0.0264 65 H29 5.0521 5.0696 6.1949 H 1 noname 0.0578 66 H30 4.1531 5.5351 3.3153 H 1 noname 0.0293 67 H31 5.8096 5.1421 3.8349 H 1 noname 0.0293 68 H32 2.4134 5.8292 5.1706 H 1 noname 0.1318 69 H33 3.1945 3.5137 -1.7340 H 1 noname 0.0268 70 H34 4.7557 4.2189 -2.2171 H 1 noname 0.0268 71 H35 3.2247 4.8691 0.3422 H 1 noname 0.0279 72 H36 4.7859 5.5743 -0.1409 H 1 noname 0.0279 73 H37 3.3449 3.3955 4.2730 H 1 noname 0.0361 74 H38 5.0014 3.0024 4.7927 H 1 noname 0.0361 75 H39 2.1732 5.7732 -1.7361 H 1 noname 0.0288 76 H40 3.7344 6.4784 -2.2192 H 1 noname 0.0288 77 H41 4.2460 2.6095 0.3443 H 1 noname 0.0432 78 H42 5.8073 3.3148 -0.1388 H 1 noname 0.0432 79 H43 -13.2677 0.3989 -3.6370 H 1 noname 0.0230 80 H44 -13.4025 0.6037 -1.8740 H 1 noname 0.0230 81 H45 -12.5792 -0.8253 -2.5437 H 1 noname 0.0230 82 H46 3.7042 5.1230 -4.2954 H 1 noname 0.0571 83 H47 5.7358 4.5219 1.9910 H 1 noname 0.1309 84 H48 1.8656 6.2497 -5.3132 H 1 noname 0.1191 85 H49 1.2119 6.6130 -3.8213 H 1 noname 0.1191 86 H50 4.3939 8.6908 6.5299 H 1 noname 0.2213 87 H51 1.3448 2.7121 -5.1718 H 1 noname 0.2213 @BOND 1 1 25 2 2 2 35 1 3 2 86 1 4 3 34 2 5 4 35 2 6 5 36 1 7 5 87 1 8 6 36 2 9 24 7 1 10 7 25 1 11 7 68 1 12 8 32 1 13 8 34 1 14 8 83 1 15 33 9 1 16 9 84 1 17 9 85 1 18 10 11 1 19 10 12 1 20 10 37 1 21 10 38 1 22 11 13 1 23 11 39 1 24 11 40 1 25 12 14 1 26 12 41 1 27 12 42 1 28 13 15 1 29 13 43 1 30 13 44 1 31 14 16 1 32 14 45 1 33 14 46 1 34 15 17 1 35 15 47 1 36 15 48 1 37 16 18 1 38 16 49 1 39 16 50 1 40 17 19 1 41 17 51 1 42 17 52 1 43 18 20 1 44 18 53 1 45 18 54 1 46 19 21 1 47 19 55 1 48 19 56 1 49 20 22 1 50 20 57 1 51 20 58 1 52 21 23 1 53 21 59 1 54 21 60 1 55 22 25 1 56 22 61 1 57 22 62 1 58 23 31 1 59 23 63 1 60 23 64 1 61 24 26 1 62 24 35 1 63 24 65 1 64 26 29 1 65 26 66 1 66 26 67 1 67 27 28 1 68 27 30 1 69 27 69 1 70 27 70 1 71 28 32 1 72 28 71 1 73 28 72 1 74 29 34 1 75 29 73 1 76 29 74 1 77 30 33 1 78 30 75 1 79 30 76 1 80 31 79 1 81 31 80 1 82 31 81 1 83 32 77 1 84 32 78 1 85 33 36 1 86 33 82 1 @SUBSTRUCTURE 1 noname 1