@MOLECULE 91617922 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5320 0.9952 -7.6586 O.3 1 noname -0.3897 2 O2 -2.0715 -0.6165 -0.8023 O.2 1 noname -0.2878 3 N1 -0.2665 1.0540 -0.7974 N.3 1 noname -0.0503 4 N2 0.3319 -1.0233 -3.0004 N.3 1 noname -0.3198 5 N3 -2.0846 4.0764 -0.6024 N.1 1 noname -0.1888 6 C1 -1.8408 -0.3843 -4.0850 C.3 1 noname -0.0028 7 C2 -2.1225 0.2592 -6.6041 C.3 1 noname 0.0660 8 C3 -4.2346 -0.0504 -5.1251 C.3 1 noname -0.0378 9 C4 -2.8103 -2.1142 -5.8218 C.3 1 noname -0.0378 10 C5 -1.2682 0.4061 -5.3309 C.3 1 noname -0.0164 11 C6 -3.3137 0.1406 -3.8484 C.3 1 noname -0.0425 12 C7 -1.9280 -1.9020 -4.5256 C.3 1 noname -0.0425 13 C8 -3.5544 0.8008 -6.2670 C.3 1 noname -0.0212 14 C9 -2.1276 -1.2610 -6.9619 C.3 1 noname -0.0212 15 C10 -4.2631 -1.5722 -5.5479 C.3 1 noname -0.0473 16 C11 -0.8234 -0.1146 -2.9094 C.3 1 noname 0.0850 17 C12 1.1974 0.9649 -0.9663 C.3 1 noname 0.0218 18 C13 1.8431 1.9451 0.0119 C.3 1 noname -0.0212 19 C14 1.9572 2.1956 -1.5052 C.3 1 noname -0.0323 20 C15 0.6810 2.5319 0.8229 C.3 1 noname -0.0192 21 C16 -1.1808 0.0205 -1.4051 C.2 1 noname 0.0565 22 C17 -0.6523 1.9819 0.2806 C.3 1 noname 0.1049 23 C18 -1.4726 3.1814 -0.2251 C.1 1 noname 0.0743 24 H1 -5.2378 0.3246 -4.9226 H 1 noname 0.0304 25 H2 -2.8311 -3.1691 -6.0957 H 1 noname 0.0304 26 H3 -1.1714 1.4620 -5.0781 H 1 noname 0.0302 27 H4 -0.2630 0.0360 -5.5327 H 1 noname 0.0302 28 H5 -3.7546 -0.3838 -3.0007 H 1 noname 0.0276 29 H6 -3.2804 1.1955 -3.5760 H 1 noname 0.0276 30 H7 -2.3361 -2.4950 -3.7072 H 1 noname 0.0276 31 H8 -0.9192 -2.2682 -4.7159 H 1 noname 0.0276 32 H9 -4.1750 0.7690 -7.1625 H 1 noname 0.0298 33 H10 -3.4975 1.8502 -5.9780 H 1 noname 0.0298 34 H11 -2.6635 -1.4119 -7.8990 H 1 noname 0.0298 35 H12 -1.1090 -1.6055 -7.1403 H 1 noname 0.0298 36 H13 -4.8696 -1.6885 -6.4461 H 1 noname 0.0272 37 H14 -4.7223 -2.1586 -4.7521 H 1 noname 0.0272 38 H15 -0.4426 0.8883 -3.0983 H 1 noname 0.0565 39 H16 1.7089 0.0048 -1.0073 H 1 noname 0.0475 40 H17 2.6980 1.5021 0.5183 H 1 noname 0.0320 41 H18 1.2421 2.9630 -1.8015 H 1 noname 0.0286 42 H19 2.7933 1.8290 -2.1007 H 1 noname 0.0286 43 H20 0.6887 3.6183 0.7348 H 1 noname 0.0297 44 H21 0.8104 2.2211 1.8596 H 1 noname 0.0297 45 H22 -1.1882 1.4643 1.0739 H 1 noname 0.0634 46 H23 -2.0766 0.9008 -8.4678 H 1 noname 0.2108 47 H24 0.0094 -1.9913 -2.9419 H 1 noname 0.1191 48 H25 0.8110 -0.8771 -3.8912 H 1 noname 0.1191 @BOND 1 1 7 1 2 1 46 1 3 2 21 2 4 3 17 1 5 3 21 1 6 3 22 1 7 16 4 1 8 4 47 1 9 4 48 1 10 5 23 3 11 6 10 1 12 6 11 1 13 6 12 1 14 6 16 1 15 7 10 1 16 7 13 1 17 7 14 1 18 8 11 1 19 8 13 1 20 8 15 1 21 8 24 1 22 9 12 1 23 9 14 1 24 9 15 1 25 9 25 1 26 10 26 1 27 10 27 1 28 11 28 1 29 11 29 1 30 12 30 1 31 12 31 1 32 13 32 1 33 13 33 1 34 14 34 1 35 14 35 1 36 15 36 1 37 15 37 1 38 16 21 1 39 16 38 1 40 17 18 1 41 17 19 1 42 17 39 1 43 18 19 1 44 18 20 1 45 18 40 1 46 19 41 1 47 19 42 1 48 20 22 1 49 20 43 1 50 20 44 1 51 22 23 1 52 22 45 1 @SUBSTRUCTURE 1 noname 1