@MOLECULE 66967628 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 7.0137 -3.7234 2.8013 O.3 1 noname -0.3892 2 O2 8.1141 -6.0922 1.7505 O.3 1 noname -0.2698 3 O3 3.2461 2.3120 -1.6311 O.2 1 noname -0.2527 4 N1 5.3427 -2.1595 1.1243 N.3 1 noname -0.3090 5 N2 2.5352 1.7349 0.4824 N.3 1 noname -0.1123 6 N3 2.7110 3.8834 -0.0343 N.3 1 noname -0.1182 7 C1 4.0230 -1.6885 0.7072 C.3 1 noname 0.0139 8 C2 3.9675 -0.1634 0.8174 C.3 1 noname -0.0216 9 C3 2.5864 0.3295 0.3809 C.3 1 noname 0.0139 10 C4 2.9527 -2.3044 1.6105 C.3 1 noname -0.0471 11 C5 3.7677 -2.1047 -0.7428 C.3 1 noname -0.0471 12 C6 5.3957 -3.6167 1.0190 C.3 1 noname 0.0241 13 C7 6.7768 -4.1097 1.4555 C.3 1 noname 0.0904 14 C8 2.1552 2.4402 1.5536 C.2 1 noname 0.0048 15 C9 2.8604 2.6198 -0.4826 C.2 1 noname 0.1253 16 C10 2.2667 3.8060 1.2251 C.2 1 noname 0.0051 17 C11 6.8323 -5.6347 1.3454 C.3 1 noname 0.0806 18 C12 1.5957 2.0054 2.7860 C.2 1 noname -0.0264 19 C13 1.8288 4.8309 2.1075 C.2 1 noname -0.0277 20 C14 1.1265 3.0222 3.6853 C.2 1 noname -0.0537 21 C15 1.2428 4.4158 3.3513 C.2 1 noname -0.0532 22 C16 8.1631 -7.4378 1.6533 C.2 1 noname 0.0118 23 C17 9.3254 -8.1177 1.9981 C.2 1 noname -0.0189 24 C18 9.3758 -9.5031 1.8981 C.2 1 noname -0.0346 25 C19 7.0512 -8.1434 1.2083 C.2 1 noname -0.0260 26 C20 10.4372 -7.4121 2.4431 C.2 1 noname -0.0367 27 C21 8.2639 -10.2087 1.4531 C.2 1 noname -0.0590 28 C22 7.1016 -9.5289 1.1082 C.2 1 noname -0.0472 29 C23 10.5381 -10.1830 2.2429 C.2 1 noname -0.0456 30 C24 11.5995 -8.0920 2.7880 C.2 1 noname -0.0544 31 C25 11.6499 -9.4774 2.6879 C.2 1 noname -0.0564 32 H1 4.1493 0.1331 1.8504 H 1 noname 0.0298 33 H2 4.7300 0.2753 0.1738 H 1 noname 0.0298 34 H3 1.8239 -0.1093 1.0244 H 1 noname 0.0441 35 H4 2.4046 0.0330 -0.6522 H 1 noname 0.0441 36 H5 6.0576 -1.7481 0.5209 H 1 noname 0.1228 37 H6 1.9687 -1.9532 1.2995 H 1 noname 0.0249 38 H7 2.7838 -1.7535 -1.0538 H 1 noname 0.0249 39 H8 3.8073 -3.1911 -0.8213 H 1 noname 0.0249 40 H9 4.5302 -1.6659 -1.3864 H 1 noname 0.0249 41 H10 2.9922 -3.3908 1.5320 H 1 noname 0.0249 42 H11 3.1345 -2.0078 2.6435 H 1 noname 0.0249 43 H12 4.6332 -4.0555 1.6626 H 1 noname 0.0455 44 H13 5.2139 -3.9132 -0.0140 H 1 noname 0.0455 45 H14 7.5393 -3.6709 0.8120 H 1 noname 0.0638 46 H15 6.0698 -6.0735 1.9889 H 1 noname 0.0599 47 H16 6.6505 -5.9312 0.3123 H 1 noname 0.0599 48 H17 2.8918 4.6960 -0.5321 H 1 noname 0.1385 49 H18 1.5304 1.0150 3.0212 H 1 noname 0.0640 50 H19 1.9265 5.8176 1.8679 H 1 noname 0.0639 51 H20 7.8983 -4.0391 3.0809 H 1 noname 0.2106 52 H21 0.7046 2.7517 4.5738 H 1 noname 0.0623 53 H22 0.9043 5.1198 4.0072 H 1 noname 0.0623 54 H23 6.1983 -7.6445 0.9552 H 1 noname 0.0650 55 H24 10.4002 -6.3954 2.5166 H 1 noname 0.0630 56 H25 8.3009 -11.2254 1.3796 H 1 noname 0.0629 57 H26 6.2857 -10.0466 0.7817 H 1 noname 0.0623 58 H27 10.5751 -11.1997 2.1695 H 1 noname 0.0629 59 H28 12.4154 -7.5742 3.1145 H 1 noname 0.0622 60 H29 12.5028 -9.9763 2.9410 H 1 noname 0.0622 @BOND 1 13 1 1 2 1 51 1 3 2 17 1 4 2 22 1 5 3 15 2 6 4 7 1 7 4 12 1 8 4 36 1 9 5 9 1 10 5 14 1 11 5 15 1 12 6 15 1 13 6 16 1 14 6 48 1 15 7 8 1 16 7 10 1 17 7 11 1 18 8 9 1 19 8 32 1 20 8 33 1 21 9 34 1 22 9 35 1 23 10 37 1 24 10 41 1 25 10 42 1 26 11 38 1 27 11 39 1 28 11 40 1 29 12 13 1 30 12 43 1 31 12 44 1 32 13 17 1 33 13 45 1 34 14 16 1 35 14 18 2 36 16 19 2 37 17 46 1 38 17 47 1 39 18 20 1 40 18 49 1 41 19 21 1 42 19 50 1 43 20 21 2 44 20 52 1 45 21 53 1 46 22 23 1 47 22 25 2 48 23 24 1 49 23 26 2 50 24 27 1 51 24 29 2 52 25 28 1 53 25 54 1 54 26 30 1 55 26 55 1 56 27 28 2 57 27 56 1 58 28 57 1 59 29 31 1 60 29 58 1 61 30 31 2 62 30 59 1 63 31 60 1 @SUBSTRUCTURE 1 noname 1