@MOLECULE 91668158 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 1.5577 4.2463 -10.1453 O.3 1 noname -0.3328 2 O2 3.7350 3.5449 -10.2210 O.3 1 noname -0.2435 3 O3 1.9765 0.7256 -11.1930 O.3 1 noname -0.3849 4 O4 7.1433 -2.0846 -9.0604 O.2 1 noname -0.2935 5 O5 0.0311 0.5636 -8.9510 O.3 1 noname -0.3873 6 O6 -1.2669 3.3056 -8.6547 O.3 1 noname -0.3869 7 O7 2.8308 5.5763 -7.7987 O.3 1 noname -0.2098 8 O8 1.7704 4.1691 -6.5181 O.2 1 noname -0.2442 9 N1 4.7169 1.5971 -8.2313 N.3 1 noname -0.0190 10 N2 9.3910 -1.7670 -5.4843 N.3 1 noname -0.0492 11 N3 11.0014 -2.1210 -4.0021 N.2 1 noname -0.2525 12 C1 7.4816 -0.9504 -6.9362 C.3 1 noname 0.0389 13 C2 6.3815 -0.7505 -5.8393 C.3 1 noname -0.0363 14 C3 5.2666 0.4886 -7.7154 C.2 1 noname -0.0617 15 C4 5.1820 0.0795 -6.2832 C.3 1 noname -0.0130 16 C5 6.0420 -0.1265 -8.6959 C.2 1 noname -0.0040 17 C6 6.8903 -1.1387 -8.2941 C.2 1 noname 0.1061 18 C7 5.9060 0.6022 -9.8805 C.2 1 noname -0.0065 19 C8 5.0667 1.6684 -9.5425 C.2 1 noname -0.0423 20 C9 8.4120 -2.0871 -6.4883 C.3 1 noname 0.0274 21 C10 1.8635 1.6708 -10.1100 C.3 1 noname 0.1338 22 C11 0.4012 1.7918 -9.5836 C.3 1 noname 0.1139 23 C12 2.3839 3.1199 -10.5484 C.3 1 noname 0.1929 24 C13 0.1166 2.9629 -8.5818 C.3 1 noname 0.1186 25 C14 0.9755 4.2634 -8.8080 C.3 1 noname 0.1743 26 C15 4.6780 2.6157 -10.5256 C.2 1 noname 0.0218 27 C16 6.4639 0.5121 -11.1612 C.2 1 noname -0.0381 28 C17 3.9062 2.4879 -7.4858 C.3 1 noname -0.0591 29 C18 5.2496 2.5491 -11.8096 C.2 1 noname -0.0107 30 C19 6.1300 1.4953 -12.1239 C.2 1 noname -0.0400 31 C20 1.8447 4.6703 -7.6619 C.2 1 noname 0.1515 32 C21 10.1313 -2.7039 -4.8404 C.2 1 noname -0.0477 33 C22 9.8012 -0.5620 -5.0161 C.2 1 noname -0.0860 34 C23 10.8153 -0.8001 -4.1024 C.2 1 noname 0.0027 35 C24 10.0683 -4.1722 -4.9720 C.3 1 noname 0.0416 36 H1 8.0516 -0.0229 -7.0396 H 1 noname 0.0403 37 H2 5.9495 -1.7010 -5.5329 H 1 noname 0.0278 38 H3 6.8294 -0.2645 -4.9616 H 1 noname 0.0278 39 H4 4.2208 -0.4214 -6.1037 H 1 noname 0.0329 40 H5 5.2217 0.9557 -5.6387 H 1 noname 0.0329 41 H6 8.9597 -2.4875 -7.3451 H 1 noname 0.0480 42 H7 7.7570 -2.8742 -6.0971 H 1 noname 0.0480 43 H8 2.4410 1.1565 -9.3443 H 1 noname 0.0682 44 H9 -0.2219 1.9435 -10.4651 H 1 noname 0.0658 45 H10 2.3246 3.1395 -11.6411 H 1 noname 0.0956 46 H11 0.2346 2.5599 -7.5719 H 1 noname 0.0662 47 H12 0.3125 5.1317 -8.8217 H 1 noname 0.0743 48 H13 7.1015 -0.2439 -11.3844 H 1 noname 0.0629 49 H14 3.6137 2.1271 -6.4952 H 1 noname 0.0436 50 H15 2.9806 2.5492 -7.9807 H 1 noname 0.0436 51 H16 4.3234 3.4949 -7.4867 H 1 noname 0.0436 52 H17 5.0089 3.2530 -12.5156 H 1 noname 0.0650 53 H18 6.5114 1.4297 -13.0647 H 1 noname 0.0623 54 H19 2.9088 0.6813 -11.4920 H 1 noname 0.2108 55 H20 0.0893 -0.1685 -9.5998 H 1 noname 0.2106 56 H21 -1.8097 2.5254 -8.4158 H 1 noname 0.2107 57 H22 9.4678 0.3765 -5.2663 H 1 noname 0.0808 58 H23 11.3416 -0.0908 -3.5914 H 1 noname 0.0853 59 H24 10.2839 -4.4542 -6.0026 H 1 noname 0.0309 60 H25 9.0708 -4.5187 -4.7016 H 1 noname 0.0309 61 H26 10.8035 -4.6283 -4.3090 H 1 noname 0.0309 62 H27 3.3595 5.7479 -6.9919 H 1 noname 0.2214 @BOND 1 1 23 1 2 1 25 1 3 23 2 1 4 2 26 1 5 21 3 1 6 3 54 1 7 4 17 2 8 22 5 1 9 5 55 1 10 24 6 1 11 6 56 1 12 7 31 1 13 7 62 1 14 8 31 2 15 9 14 1 16 9 19 1 17 9 28 1 18 10 20 1 19 10 32 1 20 10 33 1 21 11 32 2 22 11 34 1 23 12 13 1 24 12 17 1 25 12 20 1 26 12 36 1 27 13 15 1 28 13 37 1 29 13 38 1 30 14 15 1 31 14 16 2 32 15 39 1 33 15 40 1 34 16 17 1 35 16 18 1 36 18 19 2 37 18 27 1 38 19 26 1 39 20 41 1 40 20 42 1 41 21 22 1 42 21 23 1 43 21 43 1 44 22 24 1 45 22 44 1 46 23 45 1 47 24 25 1 48 24 46 1 49 25 31 1 50 25 47 1 51 26 29 2 52 27 30 2 53 27 48 1 54 28 49 1 55 28 50 1 56 28 51 1 57 29 30 1 58 29 52 1 59 30 53 1 60 32 35 1 61 33 34 2 62 33 57 1 63 34 58 1 64 35 59 1 65 35 60 1 66 35 61 1 @SUBSTRUCTURE 1 noname 1