@MOLECULE 50092773 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8059 1.0693 0.0572 O.2 1 noname -0.2677 2 C1 -1.2505 1.4097 1.1747 C.2 1 noname 0.1484 3 N1 -0.4350 1.3933 2.3619 N.3 1 noname -0.0938 4 C2 -2.7197 1.8783 1.3732 C.3 1 noname 0.0760 5 C3 -0.8083 2.0420 3.5450 C.2 1 noname 0.0578 6 C4 0.6944 0.5305 2.2987 C.3 1 noname 0.0154 7 N2 -2.9700 2.4998 2.6444 N.3 1 noname -0.0862 8 N3 -0.0258 2.1135 4.6657 N.2 1 noname -0.2079 9 C5 -2.0886 2.6089 3.6762 C.2 1 noname 0.0752 10 C6 0.3526 -0.8947 2.7739 C.3 1 noname -0.0233 11 C7 -0.3540 2.6917 5.8604 C.2 1 noname 0.0187 12 N4 -2.4490 3.2366 4.8293 N.2 1 noname -0.2382 13 C8 1.5568 -1.8471 2.5404 C.3 1 noname -0.0254 14 C9 -0.2854 -0.9185 4.1979 C.3 1 noname -0.0254 15 C10 0.5920 2.6588 6.9495 C.2 1 noname 0.0065 16 C11 -1.6343 3.3140 5.9223 C.2 1 noname 0.0313 17 C12 1.7494 -2.9277 3.6737 C.3 1 noname 0.0470 18 C13 0.7545 -1.2422 5.3186 C.3 1 noname 0.0470 19 C14 1.9906 2.5142 6.6910 C.2 1 noname 0.0259 20 C15 0.1968 2.7730 8.3303 C.2 1 noname -0.0113 21 O2 1.5124 -2.4494 5.0350 O.3 1 noname -0.3812 22 N5 2.8750 2.5230 7.7494 N.2 1 noname -0.2322 23 C16 1.1077 2.7796 9.4170 C.2 1 noname -0.0041 24 C17 2.4789 2.6568 9.0635 C.2 1 noname 0.0243 25 C18 3.4911 2.6727 10.1157 C.3 1 noname 0.1010 26 O3 4.3786 3.7604 9.9022 O.3 1 noname -0.3840 27 C19 4.2768 1.3602 10.0873 C.3 1 noname -0.0306 28 C20 2.8097 2.8299 11.4765 C.3 1 noname -0.0306 29 H1 -2.9084 2.6685 0.6465 H 1 noname 0.0529 30 H2 -3.3455 0.9860 1.3829 H 1 noname 0.0529 31 H3 0.9442 0.4758 1.2391 H 1 noname 0.0443 32 H4 1.4080 0.9536 3.0057 H 1 noname 0.0443 33 H5 -3.8735 2.9087 2.8356 H 1 noname 0.1303 34 H6 -0.4455 -1.2893 2.1450 H 1 noname 0.0318 35 H7 1.3185 -2.4006 1.6322 H 1 noname 0.0293 36 H8 2.4417 -1.2116 2.5751 H 1 noname 0.0293 37 H9 -0.6315 0.0970 4.3904 H 1 noname 0.0293 38 H10 -0.9957 -1.7453 4.1963 H 1 noname 0.0293 39 H11 -1.9897 3.8480 6.8036 H 1 noname 0.0863 40 H12 0.9829 -3.6880 3.5234 H 1 noname 0.0566 41 H13 2.8028 -3.2080 3.6717 H 1 noname 0.0566 42 H14 1.4948 -0.4421 5.3197 H 1 noname 0.0566 43 H15 0.1970 -1.4700 6.2271 H 1 noname 0.0566 44 H16 2.3847 2.3966 5.6816 H 1 noname 0.0846 45 H17 -0.8631 2.8603 8.5689 H 1 noname 0.0630 46 H18 0.7769 2.8726 10.4515 H 1 noname 0.0643 47 H19 4.6646 4.1109 10.7489 H 1 noname 0.2113 48 H20 4.4732 1.0322 11.1081 H 1 noname 0.0263 49 H21 3.6949 0.5995 9.5669 H 1 noname 0.0263 50 H22 5.2221 1.5138 9.5669 H 1 noname 0.0263 51 H23 2.6006 1.8450 11.8941 H 1 noname 0.0263 52 H24 3.4673 3.3784 12.1509 H 1 noname 0.0263 53 H25 1.8757 3.3784 11.3540 H 1 noname 0.0263 @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 5 8 2 8 5 9 1 9 6 10 1 10 7 9 1 11 8 11 1 12 9 12 2 13 10 13 1 14 10 14 1 15 11 15 1 16 11 16 2 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 2 21 15 20 1 22 17 21 1 23 18 21 1 24 19 22 1 25 20 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 1 30 25 27 1 31 25 28 1 32 4 29 1 33 4 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 10 34 1 38 13 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 20 45 1 49 23 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 @SUBSTRUCTURE 1 noname 1