@MOLECULE 50092789 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 2.5265 0.3440 -8.9272 O.2 1 noname -0.2499 2 C1 2.6200 -0.2834 -7.8501 C.2 1 noname 0.1386 3 N1 3.3075 -1.4256 -7.6551 N.3 1 noname -0.0779 4 N2 2.0527 0.0620 -6.6821 N.3 1 noname -0.0854 5 C2 3.2049 -1.8127 -6.3870 C.2 1 noname 0.0957 6 C3 4.0191 -2.0147 -8.7104 C.3 1 noname 0.0140 7 C4 2.4098 -0.8627 -5.7777 C.2 1 noname 0.0877 8 N3 3.6799 -2.8503 -5.6313 N.2 1 noname -0.1971 9 C5 3.2262 -3.1355 -9.3862 C.3 1 noname -0.0364 10 N4 2.1038 -0.9399 -4.4596 N.2 1 noname -0.2035 11 C6 3.3919 -2.9750 -4.2802 C.2 1 noname 0.0513 12 C7 4.1354 -3.8881 -10.3423 C.3 1 noname -0.0358 13 C8 2.5652 -1.9621 -3.6859 C.2 1 noname 0.0408 14 C9 3.9062 -4.0873 -3.5488 C.2 1 noname 0.0068 15 C10 3.2691 -4.7571 -11.2995 C.3 1 noname -0.0266 16 C11 5.2778 -4.6275 -9.5782 C.3 1 noname -0.0266 17 C12 4.1002 -5.3536 -4.1981 C.2 1 noname 0.0280 18 C13 4.2498 -4.0109 -2.1521 C.2 1 noname -0.0091 19 C14 3.8686 -6.1735 -11.6226 C.3 1 noname 0.0469 20 C15 4.9662 -6.1170 -9.2941 C.3 1 noname 0.0469 21 N5 4.5826 -6.4133 -3.4551 N.2 1 noname -0.2319 22 C16 4.7472 -5.1117 -1.3944 C.2 1 noname -0.0038 23 O2 4.5389 -6.8423 -10.4944 O.3 1 noname -0.3812 24 C17 4.8943 -6.3242 -2.1202 C.2 1 noname 0.0263 25 C18 5.3910 -7.5095 -1.4274 C.3 1 noname 0.1010 26 O3 4.4177 -8.5410 -1.4968 O.3 1 noname -0.3840 27 C19 6.6851 -7.9838 -2.0918 C.3 1 noname -0.0306 28 C20 5.6664 -7.1659 0.0379 C.3 1 noname -0.0306 29 H1 1.4666 0.8673 -6.5150 H 1 noname 0.1401 30 H2 4.1464 -1.2123 -9.4370 H 1 noname 0.0441 31 H3 4.8916 -2.4638 -8.2359 H 1 noname 0.0441 32 H4 2.9425 -3.8400 -8.6043 H 1 noname 0.0283 33 H5 2.4580 -2.6586 -9.9949 H 1 noname 0.0283 34 H6 4.6625 -3.1761 -10.9773 H 1 noname 0.0305 35 H7 2.2841 -1.9693 -2.6328 H 1 noname 0.0863 36 H8 2.3393 -4.9429 -10.7617 H 1 noname 0.0293 37 H9 3.2524 -4.2177 -12.2465 H 1 noname 0.0293 38 H10 6.1379 -4.6274 -10.2478 H 1 noname 0.0293 39 H11 5.3472 -4.1480 -8.6018 H 1 noname 0.0293 40 H12 3.8813 -5.5104 -5.2543 H 1 noname 0.0846 41 H13 4.1254 -3.0592 -1.6356 H 1 noname 0.0630 42 H14 3.0277 -6.8252 -11.8596 H 1 noname 0.0566 43 H15 4.6625 -6.0205 -12.3537 H 1 noname 0.0566 44 H16 5.9023 -6.5891 -8.9957 H 1 noname 0.0566 45 H17 4.1056 -6.1427 -8.6258 H 1 noname 0.0566 46 H18 4.9971 -5.0321 -0.3364 H 1 noname 0.0643 47 H19 4.1679 -8.8057 -0.6085 H 1 noname 0.2113 48 H20 7.4114 -8.2500 -1.3239 H 1 noname 0.0263 49 H21 6.4766 -8.8552 -2.7125 H 1 noname 0.0263 50 H22 7.0891 -7.1840 -2.7125 H 1 noname 0.0263 51 H23 5.7744 -8.0857 0.6127 H 1 noname 0.0263 52 H24 6.5851 -6.5836 0.1081 H 1 noname 0.0263 53 H25 4.8357 -6.5836 0.4368 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 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 10 13 2 14 11 14 1 15 11 13 1 16 12 15 1 17 12 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 20 23 1 26 21 24 2 27 22 24 1 28 24 25 1 29 25 26 1 30 25 27 1 31 25 28 1 32 4 29 1 33 6 30 1 34 6 31 1 35 9 32 1 36 9 33 1 37 12 34 1 38 13 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 17 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 20 44 1 48 20 45 1 49 22 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