@MOLECULE 90479372 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 5.9288 -5.3071 9.3567 O.2 1 noname -0.2865 2 O2 7.9012 -4.6729 7.5731 O.3 1 noname -0.3183 3 N1 -0.9341 0.1089 5.7558 N.3 1 noname -0.3015 4 N2 6.9209 -3.8776 7.8669 N.3 1 noname 0.0095 5 C1 -2.2179 1.6484 4.1626 C.3 1 noname -0.0161 6 C2 -2.3620 1.1432 1.6093 C.3 1 noname -0.0403 7 C3 -1.2370 3.2818 2.4546 C.3 1 noname -0.0403 8 C4 -3.7736 2.9826 2.6268 C.3 1 noname -0.0403 9 C5 -3.6022 2.3985 4.0690 C.3 1 noname -0.0435 10 C6 -2.1944 0.5453 3.0216 C.3 1 noname -0.0435 11 C7 -1.0623 2.6853 3.8847 C.3 1 noname -0.0435 12 C8 -3.7401 1.8463 1.5407 C.3 1 noname -0.0475 13 C9 -2.6174 4.0090 2.3728 C.3 1 noname -0.0475 14 C10 -1.1786 2.1390 1.3846 C.3 1 noname -0.0475 15 C11 -2.0827 1.0540 5.5935 C.3 1 noname 0.0040 16 C12 -0.5359 -0.0232 7.1930 C.3 1 noname 0.0231 17 C13 -1.0395 -1.2699 5.0930 C.3 1 noname -0.0129 18 C14 0.8402 -0.5375 7.3321 C.2 1 noname -0.0475 19 C15 1.1253 -1.1985 8.5459 C.2 1 noname -0.0497 20 C16 1.7956 -0.5070 6.2785 C.2 1 noname -0.0497 21 C17 2.3353 -1.8734 8.6870 C.2 1 noname -0.0471 22 C18 2.9223 -1.3342 6.3544 C.2 1 noname -0.0471 23 C19 3.2218 -1.9727 7.5788 C.2 1 noname -0.0437 24 C20 4.4199 -2.6349 7.6568 C.2 1 noname -0.0163 25 C21 4.6615 -3.6567 8.4973 C.2 1 noname 0.0380 26 C22 5.8719 -4.2894 8.6204 C.2 1 noname 0.0511 27 H1 -4.7380 3.4871 2.5570 H 1 noname 0.0303 28 H2 -2.3396 0.3537 0.8650 H 1 noname 0.0303 29 H3 -0.4291 3.9936 2.2667 H 1 noname 0.0303 30 H4 -4.4219 1.7060 4.2803 H 1 noname 0.0275 31 H5 -3.6808 3.2005 4.8152 H 1 noname 0.0275 32 H6 -2.9940 -0.1825 3.1912 H 1 noname 0.0275 33 H7 -1.2394 0.0229 2.9782 H 1 noname 0.0275 34 H8 -1.0599 3.4997 4.6206 H 1 noname 0.0275 35 H9 -0.0800 2.2068 3.9578 H 1 noname 0.0275 36 H10 -4.5320 1.1085 1.7437 H 1 noname 0.0272 37 H11 -3.8899 2.2374 0.5232 H 1 noname 0.0272 38 H12 -2.7324 4.4756 1.3904 H 1 noname 0.0272 39 H13 -2.6562 4.7932 3.1352 H 1 noname 0.0272 40 H14 -1.2104 2.5494 0.3709 H 1 noname 0.0272 41 H15 -0.2231 1.6120 1.4922 H 1 noname 0.0272 42 H16 -2.9817 0.5158 5.8859 H 1 noname 0.0436 43 H17 -2.0224 1.8935 6.2918 H 1 noname 0.0436 44 H18 -1.2387 -0.7069 7.6710 H 1 noname 0.0481 45 H19 -0.5930 0.8858 7.7987 H 1 noname 0.0481 46 H20 -0.0331 -1.5212 4.7140 H 1 noname 0.0394 47 H21 -1.7396 -1.2197 4.2591 H 1 noname 0.0394 48 H22 -1.3673 -2.0144 5.8185 H 1 noname 0.0394 49 H23 0.4421 -1.2487 9.3160 H 1 noname 0.0626 50 H24 1.6436 0.0310 5.4096 H 1 noname 0.0626 51 H25 2.5427 -2.2771 9.6138 H 1 noname 0.0629 52 H26 3.5308 -1.4759 5.5190 H 1 noname 0.0629 53 H27 5.1412 -2.3049 7.0542 H 1 noname 0.0630 54 H28 3.9160 -4.0247 9.0450 H 1 noname 0.0675 55 H29 6.8874 -2.9926 7.4630 H 1 noname 0.1644 56 H30 7.7033 -5.1393 6.7342 H 1 noname 0.2380 @BOND 1 1 26 2 2 2 4 1 3 2 56 1 4 3 15 1 5 3 16 1 6 3 17 1 7 4 26 1 8 4 55 1 9 5 9 1 10 5 10 1 11 5 11 1 12 5 15 1 13 6 10 1 14 6 12 1 15 6 14 1 16 6 28 1 17 7 11 1 18 7 13 1 19 7 14 1 20 7 29 1 21 8 9 1 22 8 12 1 23 8 13 1 24 8 27 1 25 9 30 1 26 9 31 1 27 10 32 1 28 10 33 1 29 11 34 1 30 11 35 1 31 12 36 1 32 12 37 1 33 13 38 1 34 13 39 1 35 14 40 1 36 14 41 1 37 15 42 1 38 15 43 1 39 16 18 1 40 16 44 1 41 16 45 1 42 17 46 1 43 17 47 1 44 17 48 1 45 18 19 2 46 18 20 1 47 19 21 1 48 19 49 1 49 20 22 2 50 20 50 1 51 21 23 2 52 21 51 1 53 22 23 1 54 22 52 1 55 23 24 1 56 24 25 2 57 24 53 1 58 25 26 1 59 25 54 1 @SUBSTRUCTURE 1 noname 1