@MOLECULE DB01301 71 75 1 SMALL USER_CHARGES @ATOM 1 O1 2.0284 -1.3284 0.6802 O.2 1 noname -0.2919 2 C1 1.4389 -0.2733 0.3614 C.2 1 noname 0.0944 3 C2 -0.0189 -0.1139 0.5733 C.2 1 noname 0.0210 4 C3 2.1530 0.8336 -0.2263 C.2 1 noname 0.0808 5 C4 -0.6645 -1.2059 1.2163 C.2 1 noname 0.0388 6 C5 -0.7401 1.0599 0.1569 C.2 1 noname 0.0072 7 C6 3.4921 0.7266 -0.1615 C.2 1 noname 0.0173 8 C7 1.4813 1.9565 -0.9205 C.3 1 noname 0.0234 9 O2 0.0290 -2.3055 1.5803 O.3 1 noname -0.2782 10 C8 -2.0635 -1.1065 1.4654 C.2 1 noname -0.0195 11 C9 -2.1434 1.1454 0.4568 C.2 1 noname -0.0474 12 C10 -0.0322 2.2049 -0.5478 C.3 1 noname 0.0948 13 O3 3.9776 -0.3568 0.4154 O.3 1 noname -0.2810 14 C11 4.4579 1.6936 -0.6678 C.3 1 noname 0.1784 15 C12 2.3720 3.2475 -0.9645 C.3 1 noname -0.0347 16 C13 -2.7937 0.0559 1.1004 C.2 1 noname -0.0318 17 O4 -0.1595 3.3176 0.3384 O.3 1 noname -0.3847 18 C14 -0.7163 2.5723 -1.8924 C.3 1 noname -0.0312 19 O5 5.2996 1.0208 -1.5925 O.3 1 noname -0.3746 20 C15 5.3519 2.0521 0.5478 C.2 1 noname 0.1600 21 C16 3.8160 2.9276 -1.4196 C.3 1 noname 0.0239 22 O6 5.4248 1.3289 1.5647 O.2 1 noname -0.2749 23 C17 6.0967 3.2889 0.4161 C.2 1 noname 0.1182 24 C18 4.6381 4.2477 -1.4132 C.3 1 noname 0.0630 25 C19 5.7403 4.2562 -0.4623 C.2 1 noname 0.0374 26 C20 7.2027 3.4552 1.3300 C.2 1 noname 0.0571 27 N1 5.1809 4.4965 -2.7501 N.3 1 noname -0.3001 28 O7 6.4870 5.3446 -0.4553 O.3 1 noname -0.2817 29 O8 7.2529 2.9957 2.4914 O.2 1 noname -0.2871 30 N2 8.2466 4.2370 0.6943 N.3 1 noname -0.0619 31 C21 4.0825 4.6136 -3.7080 C.3 1 noname -0.0129 32 C22 6.0493 3.3862 -3.1379 C.3 1 noname -0.0129 33 C23 9.3303 4.4783 1.6366 C.3 1 noname 0.0553 34 N3 10.3382 5.2601 0.9305 N.3 1 noname -0.2902 35 C24 11.4798 5.4708 1.7918 C.3 1 noname -0.0005 36 C25 9.9285 6.6338 0.6189 C.3 1 noname -0.0005 37 C26 12.2997 6.4665 0.9911 C.3 1 noname -0.0391 38 C27 11.2476 7.3411 0.2956 C.3 1 noname -0.0391 39 H1 1.4331 1.5459 -1.9290 H 1 noname 0.0387 40 H2 0.0632 -2.3597 2.5382 H 1 noname 0.2182 41 H3 -2.5849 -1.9353 1.9442 H 1 noname 0.0650 42 H4 -2.7145 2.0365 0.1961 H 1 noname 0.0626 43 H5 3.9336 -0.2585 1.3694 H 1 noname 0.2179 44 H6 1.9484 3.8914 -1.7352 H 1 noname 0.0279 45 H7 2.4515 3.6056 0.0619 H 1 noname 0.0279 46 H8 -3.8607 0.1123 1.3157 H 1 noname 0.0623 47 H9 -0.1242 3.0089 1.2467 H 1 noname 0.2113 48 H10 -0.9866 1.6598 -2.4238 H 1 noname 0.0263 49 H11 -1.6145 3.1575 -1.6952 H 1 noname 0.0263 50 H12 -0.0280 3.1575 -2.5023 H 1 noname 0.0263 51 H13 5.9497 0.5012 -1.1141 H 1 noname 0.2120 52 H14 3.7990 2.5817 -2.4531 H 1 noname 0.0362 53 H15 3.9976 5.0751 -1.1078 H 1 noname 0.0543 54 H16 6.6654 5.6045 0.4515 H 1 noname 0.2178 55 H17 8.2225 4.5641 -0.2610 H 1 noname 0.1327 56 H18 3.1401 4.7141 -3.1696 H 1 noname 0.0394 57 H19 4.2387 5.4920 -4.3342 H 1 noname 0.0394 58 H20 4.0500 3.7221 -4.3342 H 1 noname 0.0394 59 H21 6.4331 2.8955 -2.2434 H 1 noname 0.0394 60 H22 5.4802 2.6693 -3.7297 H 1 noname 0.0394 61 H23 6.8822 3.7659 -3.7297 H 1 noname 0.0394 62 H24 8.9327 5.1054 2.4345 H 1 noname 0.0604 63 H25 9.7755 3.5120 1.8734 H 1 noname 0.0604 64 H26 11.1225 5.9540 2.7011 H 1 noname 0.0431 65 H27 12.0252 4.5290 1.8533 H 1 noname 0.0431 66 H28 9.3232 6.5947 -0.2868 H 1 noname 0.0431 67 H29 9.5167 7.0648 1.5314 H 1 noname 0.0431 68 H30 12.8460 7.0915 1.6976 H 1 noname 0.0280 69 H31 12.8395 5.9117 0.2237 H 1 noname 0.0280 70 H32 11.4105 7.2756 -0.7801 H 1 noname 0.0280 71 H33 11.2378 8.3140 0.7870 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 2 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 12 1 16 10 16 2 17 11 16 1 18 12 17 1 19 12 18 1 20 14 19 1 21 14 20 1 22 14 21 1 23 21 15 1 24 20 22 2 25 20 23 1 26 21 24 1 27 23 25 2 28 23 26 1 29 24 27 1 30 24 25 1 31 25 28 1 32 26 29 2 33 26 30 1 34 27 31 1 35 27 32 1 36 30 33 1 37 33 34 1 38 34 35 1 39 34 36 1 40 35 37 1 41 36 38 1 42 37 38 1 43 8 39 1 44 9 40 1 45 10 41 1 46 11 42 1 47 13 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 17 47 1 52 18 48 1 53 18 49 1 54 18 50 1 55 19 51 1 56 21 52 1 57 24 53 1 58 28 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 32 61 1 66 33 62 1 67 33 63 1 68 35 64 1 69 35 65 1 70 36 66 1 71 36 67 1 72 37 68 1 73 37 69 1 74 38 70 1 75 38 71 1 @SUBSTRUCTURE 1 noname 1