@MOLECULE 136906 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 1.5930 0.1678 0.1015 O.3 1 noname -0.3546 2 C1 1.9825 1.4724 0.0929 C.2 1 noname 0.1318 3 C2 0.2459 0.1326 0.1536 C.2 1 noname 0.0272 4 N1 0.9088 2.2814 0.1398 N.2 1 noname -0.2007 5 N2 3.2545 1.8909 0.0445 N.3 1 noname -0.0643 6 C3 -0.1620 1.4774 0.1769 C.2 1 noname 0.0438 7 C4 -0.6424 -0.9736 0.1831 C.2 1 noname 0.0022 8 C5 -1.5253 1.8166 0.2277 C.2 1 noname 0.0109 9 C6 -2.0210 -0.5971 0.2310 C.2 1 noname -0.0264 10 C7 -2.5104 0.7748 0.2471 C.2 1 noname -0.0205 11 C8 -3.9373 1.1374 0.2597 C.2 1 noname -0.0269 12 C9 -4.9297 0.1072 0.2515 C.2 1 noname 0.0069 13 C10 -4.4167 2.5142 0.2504 C.2 1 noname -0.0360 14 C11 -6.2814 0.4617 0.2248 C.2 1 noname 0.0591 15 C12 -5.7831 2.8999 0.2504 C.2 1 noname -0.0091 16 N3 -7.2081 -0.4962 0.1666 N.2 1 noname -0.2421 17 C13 -6.7110 1.8281 0.2483 C.2 1 noname 0.0172 18 C14 -8.5395 -0.2383 0.1644 C.2 1 noname 0.0496 19 N4 -8.0576 2.0552 0.2426 N.2 1 noname -0.2344 20 N5 -9.2475 -1.3683 0.1903 N.3 1 noname -0.0889 21 C15 -9.0340 1.0919 0.1993 C.2 1 noname 0.0118 22 C16 -9.3977 -2.1977 1.3024 C.3 1 noname 0.0215 23 C17 -9.4476 -2.3084 -0.8442 C.3 1 noname 0.0215 24 C18 -9.2021 -3.3517 0.2793 C.3 1 noname 0.0361 25 N6 -10.1323 -4.5100 0.4381 N.3 1 noname -0.2947 26 C19 -10.1157 -5.3778 -0.7972 C.3 1 noname 0.0164 27 C20 -9.9916 -5.1885 1.7821 C.3 1 noname 0.0113 28 C21 -10.1002 -6.9191 -0.6407 C.3 1 noname 0.0253 29 C22 -9.1916 -6.5366 1.7823 C.3 1 noname 0.0086 30 N7 -9.6052 -7.4444 0.6634 N.3 1 noname -0.3092 31 C23 -9.2902 -7.5395 -1.7808 C.3 1 noname -0.0459 32 C24 -11.5346 -7.4355 -0.7703 C.3 1 noname -0.0459 33 H1 4.0073 1.2178 0.0263 H 1 noname 0.1278 34 H2 3.4605 2.8795 0.0263 H 1 noname 0.1278 35 H3 -0.3003 -2.0085 0.1704 H 1 noname 0.0651 36 H4 -1.8132 2.8676 0.2516 H 1 noname 0.0652 37 H5 -2.7469 -1.4098 0.2569 H 1 noname 0.0630 38 H6 -4.6558 -0.9477 0.2656 H 1 noname 0.0652 39 H7 -3.6896 3.3262 0.2428 H 1 noname 0.0629 40 H8 -6.0973 3.9437 0.2519 H 1 noname 0.0646 41 H9 -10.0916 1.3556 0.1932 H 1 noname 0.0873 42 H10 -8.5518 -2.0889 1.9812 H 1 noname 0.0452 43 H11 -10.4159 -2.1447 1.6877 H 1 noname 0.0452 44 H12 -10.4821 -2.2955 -1.1871 H 1 noname 0.0452 45 H13 -8.6331 -2.2703 -1.5676 H 1 noname 0.0452 46 H14 -8.3339 -4.0097 0.2424 H 1 noname 0.0494 47 H15 -11.0591 -5.1505 -1.2935 H 1 noname 0.0449 48 H16 -9.1713 -5.1304 -1.2821 H 1 noname 0.0449 49 H17 -9.4100 -4.4909 2.3848 H 1 noname 0.0443 50 H18 -11.0113 -5.4411 2.0728 H 1 noname 0.0443 51 H19 -8.1493 -6.2884 1.5818 H 1 noname 0.0441 52 H20 -9.4595 -7.0658 2.6968 H 1 noname 0.0441 53 H21 -9.5485 -8.4445 0.7925 H 1 noname 0.1228 54 H22 -9.3392 -8.6262 -1.7119 H 1 noname 0.0249 55 H23 -9.7027 -7.2171 -2.7369 H 1 noname 0.0249 56 H24 -8.2517 -7.2171 -1.7060 H 1 noname 0.0249 57 H25 -11.9572 -7.5876 0.2228 H 1 noname 0.0249 58 H26 -12.1357 -6.7060 -1.3131 H 1 noname 0.0249 59 H27 -11.5328 -8.3807 -1.3131 H 1 noname 0.0249 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 26 28 1 33 27 29 1 34 28 30 1 35 28 31 1 36 28 32 1 37 29 30 1 38 5 33 1 39 5 34 1 40 7 35 1 41 8 36 1 42 9 37 1 43 12 38 1 44 13 39 1 45 15 40 1 46 21 41 1 47 22 42 1 48 22 43 1 49 23 44 1 50 23 45 1 51 24 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 27 50 1 56 29 51 1 57 29 52 1 58 30 53 1 59 31 54 1 60 31 55 1 61 31 56 1 62 32 57 1 63 32 58 1 64 32 59 1 @SUBSTRUCTURE 1 noname 1