@MOLECULE 127422 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 6.7525 0.0535 1.5389 O.2 1 noname -0.2509 2 C1 5.5254 0.2860 1.5897 C.2 1 noname 0.1315 3 N1 4.8660 1.1581 0.7787 N.3 1 noname -0.0966 4 N2 4.6695 -0.2910 2.4543 N.3 1 noname -0.1028 5 C2 3.5650 1.1452 1.1463 C.2 1 noname 0.0661 6 C3 5.3879 1.9281 -0.3236 C.3 1 noname 0.0261 7 C4 3.4705 0.2536 2.2228 C.2 1 noname 0.0538 8 C5 4.9772 -1.2761 3.4150 C.3 1 noname 0.0008 9 C6 2.4189 1.7962 0.6454 C.2 1 noname 0.0541 10 C7 5.6345 3.4382 0.0356 C.3 1 noname -0.0231 11 C8 6.4669 1.2084 -1.2007 C.3 1 noname -0.0231 12 C9 2.2632 0.0558 2.9166 C.2 1 noname 0.0380 13 N3 2.3789 2.5446 -0.4944 N.2 1 noname -0.2180 14 C10 1.2034 1.5963 1.3743 C.2 1 noname 0.0266 15 C11 6.9361 4.0502 -0.5642 C.3 1 noname 0.0086 16 C12 7.8920 1.6334 -0.7393 C.3 1 noname 0.0086 17 N4 1.1819 0.7664 2.4661 N.2 1 noname -0.2298 18 C13 1.2179 3.1047 -0.9560 C.2 1 noname 0.0258 19 C14 0.0119 2.2004 0.9393 C.2 1 noname 0.0047 20 N5 8.1015 3.1128 -0.6649 N.3 1 noname -0.0631 21 C15 1.2499 3.8319 -2.1617 C.2 1 noname -0.0312 22 C16 0.0111 2.9633 -0.2309 C.2 1 noname -0.0029 23 C17 9.3471 3.6064 -0.6885 C.2 1 noname -0.0370 24 C18 2.4521 4.5252 -2.5418 C.2 1 noname 0.0183 25 C19 0.0947 3.8892 -3.0259 C.2 1 noname -0.0189 26 O2 10.3247 2.8320 -0.7723 O.2 1 noname -0.2924 27 N6 9.5446 4.9301 -0.6223 N.3 1 noname -0.0740 28 N7 2.4275 5.2234 -3.7278 N.2 1 noname -0.2592 29 C20 0.0963 4.6249 -4.2395 C.2 1 noname -0.0270 30 C21 10.8553 5.4494 -0.6471 C.3 1 noname -0.0076 31 C22 1.3142 5.2853 -4.5522 C.2 1 noname 0.0324 32 N8 1.3903 5.9947 -5.6864 N.3 1 noname -0.1027 33 C23 2.4103 5.4661 -6.5039 C.3 1 noname -0.0073 34 C24 1.6827 7.3398 -5.3807 C.3 1 noname -0.0073 35 H1 4.5065 1.9056 -0.9644 H 1 noname 0.0477 36 H2 4.8477 -0.8615 4.4148 H 1 noname 0.0404 37 H3 4.3113 -2.1295 3.2865 H 1 noname 0.0404 38 H4 6.0103 -1.5988 3.2865 H 1 noname 0.0404 39 H5 4.8151 3.9901 -0.4251 H 1 noname 0.0296 40 H6 5.7713 3.4673 1.1166 H 1 noname 0.0296 41 H7 6.3785 0.1414 -0.9962 H 1 noname 0.0296 42 H8 6.3450 1.5803 -2.2180 H 1 noname 0.0296 43 H9 2.1696 -0.6194 3.7671 H 1 noname 0.0857 44 H10 6.7024 4.3131 -1.5959 H 1 noname 0.0436 45 H11 7.2607 4.8213 0.1345 H 1 noname 0.0436 46 H12 8.0026 1.2820 0.2865 H 1 noname 0.0436 47 H13 8.5819 1.2904 -1.5104 H 1 noname 0.0436 48 H14 -0.9096 2.0775 1.5084 H 1 noname 0.0646 49 H15 -0.9099 3.4372 -0.5704 H 1 noname 0.0646 50 H16 3.3631 4.5215 -1.9433 H 1 noname 0.0847 51 H17 -0.8152 3.3557 -2.7510 H 1 noname 0.0631 52 H18 8.7278 5.5204 -0.5554 H 1 noname 0.1320 53 H19 -0.7784 4.6791 -4.8876 H 1 noname 0.0656 54 H20 11.2098 5.5899 0.3740 H 1 noname 0.0397 55 H21 11.5124 4.7525 -1.1673 H 1 noname 0.0397 56 H22 10.8567 6.4073 -1.1673 H 1 noname 0.0397 57 H23 3.2021 5.0557 -5.8772 H 1 noname 0.0398 58 H24 1.9992 4.6768 -7.1332 H 1 noname 0.0398 59 H25 2.8182 6.2571 -7.1332 H 1 noname 0.0398 60 H26 1.7108 7.4687 -4.2988 H 1 noname 0.0398 61 H27 2.6514 7.6062 -5.8036 H 1 noname 0.0398 62 H28 0.9121 7.9843 -5.8036 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 28 31 2 35 29 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 6 35 1 40 8 36 1 41 8 37 1 42 8 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 19 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 30 56 1 61 33 57 1 62 33 58 1 63 33 59 1 64 34 60 1 65 34 61 1 66 34 62 1 @SUBSTRUCTURE 1 noname 1