@MOLECULE 72710874 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3750 1.6599 -1.4797 O.3 1 noname -0.2654 2 O2 -2.2064 4.6992 -0.4182 O.2 1 noname -0.2853 3 O3 -0.4746 -3.7251 -0.5474 O.3 1 noname -0.2886 4 N1 -0.4286 4.3261 -1.9742 N.3 1 noname -0.0667 5 N2 0.3519 8.0113 -1.9628 N.3 1 noname -0.3151 6 C1 -1.0824 2.5402 -0.3620 C.3 1 noname 0.1452 7 C2 -0.5717 5.6976 -2.4825 C.3 1 noname 0.0266 8 C3 0.3760 2.3801 0.1764 C.3 1 noname -0.0108 9 C4 0.8054 0.8981 0.3388 C.3 1 noname -0.0217 10 C5 0.5021 5.6921 -3.6159 C.3 1 noname -0.0349 11 C6 -0.4176 6.8702 -1.4376 C.3 1 noname 0.0111 12 C7 -0.0409 -0.0817 -0.3880 C.2 1 noname -0.0328 13 C8 -1.3255 3.9419 -0.8796 C.2 1 noname 0.0548 14 C9 1.8716 6.3034 -3.2411 C.3 1 noname -0.0391 15 C10 -1.1027 0.3316 -1.2712 C.2 1 noname -0.0199 16 C11 -2.1365 2.4809 0.7737 C.3 1 noname -0.0266 17 C12 1.7090 7.6610 -2.4994 C.3 1 noname -0.0047 18 C13 0.1857 -1.4593 -0.1315 C.2 1 noname -0.0283 19 C14 -1.9377 -0.6160 -1.9276 C.2 1 noname -0.0338 20 C15 -1.7002 -1.9895 -1.6613 C.2 1 noname -0.0291 21 C16 -0.6601 -2.4077 -0.7767 C.2 1 noname -0.0292 22 C17 1.2530 -1.8915 0.7662 C.3 1 noname 0.0108 23 C18 -2.9965 -0.1917 -2.8388 C.3 1 noname 0.0097 24 C19 -2.5376 -2.9971 -2.3057 C.3 1 noname 0.0106 25 H1 -1.5561 5.8009 -2.9355 H 1 noname 0.0482 26 H2 0.4679 2.8921 1.1343 H 1 noname 0.0304 27 H3 1.0338 2.8125 -0.5776 H 1 noname 0.0304 28 H4 0.8309 0.6412 1.3977 H 1 noname 0.0318 29 H5 1.8475 0.7619 0.0498 H 1 noname 0.0318 30 H6 0.1056 6.2007 -4.4947 H 1 noname 0.0283 31 H7 0.6522 4.6681 -3.9578 H 1 noname 0.0283 32 H8 -1.4048 7.2106 -1.1252 H 1 noname 0.0444 33 H9 0.1548 6.4680 -0.6017 H 1 noname 0.0444 34 H10 2.4193 5.6063 -2.6069 H 1 noname 0.0280 35 H11 2.4916 6.4252 -4.1292 H 1 noname 0.0280 36 H12 0.2232 3.7092 -2.3423 H 1 noname 0.1314 37 H13 -1.8491 3.1651 1.5721 H 1 noname 0.0265 38 H14 -3.1110 2.7704 0.3804 H 1 noname 0.0265 39 H15 -2.1903 1.4658 1.1669 H 1 noname 0.0265 40 H16 2.0670 8.4689 -3.1376 H 1 noname 0.0427 41 H17 2.3960 7.6018 -1.6552 H 1 noname 0.0427 42 H18 0.4465 8.7224 -1.2348 H 1 noname 0.1222 43 H19 0.8245 -2.4542 1.5956 H 1 noname 0.0280 44 H20 1.9525 -2.5247 0.2205 H 1 noname 0.0280 45 H21 1.7786 -1.0183 1.1526 H 1 noname 0.0280 46 H22 -3.7064 0.4382 -2.3027 H 1 noname 0.0280 47 H23 -3.5122 -1.0687 -3.2300 H 1 noname 0.0280 48 H24 -2.5615 0.3722 -3.6639 H 1 noname 0.0280 49 H25 -3.0502 -3.5847 -1.5441 H 1 noname 0.0280 50 H26 -3.2736 -2.5051 -2.9416 H 1 noname 0.0280 51 H27 -1.9140 -3.6536 -2.9126 H 1 noname 0.0280 52 H28 0.2712 -3.8463 0.0766 H 1 noname 0.2182 @BOND 1 1 6 1 2 1 15 1 3 2 13 2 4 3 21 1 5 3 52 1 6 7 4 1 7 4 13 1 8 4 36 1 9 5 11 1 10 5 17 1 11 5 42 1 12 6 8 1 13 6 13 1 14 6 16 1 15 7 10 1 16 7 11 1 17 7 25 1 18 8 9 1 19 8 26 1 20 8 27 1 21 9 12 1 22 9 28 1 23 9 29 1 24 10 14 1 25 10 30 1 26 10 31 1 27 11 32 1 28 11 33 1 29 12 15 2 30 12 18 1 31 14 17 1 32 14 34 1 33 14 35 1 34 15 19 1 35 16 37 1 36 16 38 1 37 16 39 1 38 17 40 1 39 17 41 1 40 18 21 2 41 18 22 1 42 19 20 2 43 19 23 1 44 20 21 1 45 20 24 1 46 22 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 24 50 1 54 24 51 1 @SUBSTRUCTURE 1 noname 1