@MOLECULE 71587506 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 0.8134 3.1201 2.8780 O.2 1 noname -0.2896 2 O2 3.5795 3.2315 -0.0114 O.3 1 noname -0.2151 3 O3 2.3527 4.5299 1.3603 O.2 1 noname -0.2535 4 N1 0.1974 0.7421 -0.3230 N.3 1 noname 0.0452 5 N2 -3.7757 -1.1230 1.9551 N.3 1 noname -0.1304 6 N3 -6.4700 -0.9483 2.8226 N.3 1 noname -0.3009 7 C1 0.0097 -0.0975 -1.4401 C.3 1 noname -0.0155 8 C2 0.8515 -1.3642 -1.2733 C.3 1 noname -0.0458 9 C3 1.3315 -0.2427 -2.1968 C.3 1 noname -0.0458 10 C4 -0.6429 0.5902 0.7600 C.2 1 noname -0.0037 11 C5 1.2104 1.6730 -0.3669 C.2 1 noname -0.0020 12 C6 -4.7806 -1.1050 0.8881 C.3 1 noname 0.0159 13 C7 -4.1095 -1.9198 3.1307 C.3 1 noname 0.0159 14 C8 -0.4357 1.4461 1.9104 C.2 1 noname -0.0465 15 C9 -2.6237 -0.3152 1.9174 C.2 1 noname -0.0113 16 C10 -1.7370 -0.3200 0.7803 C.2 1 noname -0.0504 17 C11 -6.2844 -1.1405 1.3493 C.3 1 noname 0.0114 18 C12 -5.4180 -1.3858 3.7993 C.3 1 noname 0.0114 19 C13 1.4443 2.5233 0.7437 C.2 1 noname 0.1008 20 C14 0.6144 2.3908 1.8825 C.2 1 noname 0.0926 21 C15 -1.2578 1.4415 3.0585 C.2 1 noname -0.0177 22 C16 -2.3592 0.5611 3.0252 C.2 1 noname -0.0616 23 C17 -7.7657 -1.4923 3.2257 C.3 1 noname -0.0045 24 C18 -8.8810 -0.7649 2.4720 C.3 1 noname -0.0524 25 C19 2.4656 3.4657 0.7144 C.2 1 noname 0.1173 26 H1 -0.9251 -0.6464 -1.5540 H 1 noname 0.0352 27 H2 0.4212 -2.1678 -1.8709 H 1 noname 0.0273 28 H3 1.3896 -1.4887 -0.3336 H 1 noname 0.0273 29 H4 1.1291 -0.5137 -3.2330 H 1 noname 0.0273 30 H5 2.1705 0.3605 -1.8500 H 1 noname 0.0273 31 H6 1.7939 1.7515 -1.1999 H 1 noname 0.0635 32 H7 -4.6169 -0.2370 0.2494 H 1 noname 0.0448 33 H8 -4.6214 -1.9707 0.2452 H 1 noname 0.0448 34 H9 -4.2500 -2.9599 2.8368 H 1 noname 0.0448 35 H10 -3.3129 -1.8682 3.8729 H 1 noname 0.0448 36 H11 -1.8911 -0.9641 0.0045 H 1 noname 0.0645 37 H12 -5.8288 -2.1521 4.4567 H 1 noname 0.0444 38 H13 -5.2095 -0.5233 4.4322 H 1 noname 0.0444 39 H14 -6.8480 -0.3794 0.8098 H 1 noname 0.0444 40 H15 -6.6829 -2.1283 1.1179 H 1 noname 0.0444 41 H16 -2.9956 0.5457 3.8222 H 1 noname 0.0639 42 H17 -1.0668 2.0386 3.8631 H 1 noname 0.0631 43 H18 -7.9008 -1.3523 4.2982 H 1 noname 0.0427 44 H19 -7.8022 -2.5560 2.9906 H 1 noname 0.0427 45 H20 -9.8470 -1.1705 2.7726 H 1 noname 0.0243 46 H21 -8.8445 0.2988 2.7071 H 1 noname 0.0243 47 H22 -8.7459 -0.9048 1.3995 H 1 noname 0.0243 48 H23 4.0769 3.9806 -0.4011 H 1 noname 0.2216 @BOND 1 1 20 2 2 2 25 1 3 2 48 1 4 3 25 2 5 4 7 1 6 4 10 1 7 4 11 1 8 5 12 1 9 5 13 1 10 5 15 1 11 6 17 1 12 6 18 1 13 6 23 1 14 7 8 1 15 7 9 1 16 7 26 1 17 8 9 1 18 8 27 1 19 8 28 1 20 9 29 1 21 9 30 1 22 10 14 2 23 10 16 1 24 11 19 2 25 11 31 1 26 12 17 1 27 12 32 1 28 12 33 1 29 13 18 1 30 13 34 1 31 13 35 1 32 14 20 1 33 14 21 1 34 15 16 2 35 15 22 1 36 16 36 1 37 17 39 1 38 17 40 1 39 18 37 1 40 18 38 1 41 19 20 1 42 19 25 1 43 21 22 2 44 21 42 1 45 22 41 1 46 23 24 1 47 23 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 24 47 1 @SUBSTRUCTURE 1 noname 1