@MOLECULE 50343768 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 6.8827 -1.1251 8.2148 O.2 1 noname -0.2742 2 C1 6.2139 -2.0587 8.7085 C.2 1 noname 0.0402 3 N1 4.9238 -2.4172 8.2203 N.3 1 noname -0.1341 4 N2 6.7027 -2.8726 9.8420 N.3 1 noname -0.0531 5 C2 4.4253 -2.0172 7.0346 C.2 1 noname -0.0036 6 C3 8.1136 -2.4542 10.0396 C.3 1 noname 0.0621 7 C4 5.2506 -1.8797 5.8647 C.2 1 noname -0.0223 8 C5 3.0313 -1.7319 7.0677 C.2 1 noname -0.0223 9 C6 8.8376 -3.1402 11.1929 C.3 1 noname 0.0648 10 C7 9.1623 -3.1386 9.1444 C.3 1 noname 0.0648 11 C8 4.6292 -1.3535 4.7041 C.2 1 noname -0.0121 12 C9 2.4370 -1.1961 5.9025 C.2 1 noname -0.0121 13 O2 9.6171 -3.9176 10.2649 O.3 1 noname -0.3778 14 C10 3.2399 -0.9870 4.7259 C.2 1 noname -0.0185 15 C11 2.6795 -0.4483 3.5440 C.2 1 noname 0.0741 16 N3 1.3538 -0.1550 3.5347 N.2 1 noname -0.2279 17 N4 3.3928 -0.2437 2.3872 N.2 1 noname -0.2406 18 C12 0.6877 0.3094 2.4569 C.2 1 noname 0.0585 19 C13 2.7851 0.2559 1.2892 C.2 1 noname 0.0441 20 N5 -0.6528 0.4110 2.5909 N.3 1 noname -0.0871 21 C14 1.4399 0.5565 1.2930 C.2 1 noname 0.0161 22 C15 3.3513 0.5208 -0.0170 C.3 1 noname 0.1055 23 C16 -1.2586 1.6831 2.9385 C.3 1 noname 0.0365 24 C17 -1.3765 -0.8409 2.6224 C.3 1 noname 0.0284 25 C18 1.0622 1.0464 -0.0166 C.3 1 noname 0.0780 26 O3 2.3148 1.2504 -0.6981 O.3 1 noname -0.3642 27 C19 4.5867 1.4107 0.1336 C.3 1 noname -0.0303 28 C20 3.7453 -0.8044 -0.6724 C.3 1 noname -0.0303 29 C21 -2.3744 1.5256 4.0183 C.3 1 noname 0.0625 30 C22 -1.8937 2.4000 1.7379 C.3 1 noname -0.0469 31 C23 -2.0878 -0.9919 4.0007 C.3 1 noname 0.0599 32 O4 -2.3041 0.2590 4.7435 O.3 1 noname -0.3783 33 H1 4.3087 -3.0067 8.7626 H 1 noname 0.1384 34 H2 6.1858 -3.5636 10.3669 H 1 noname 0.1328 35 H3 7.8975 -1.3865 10.0035 H 1 noname 0.0518 36 H4 6.3033 -2.1625 5.8579 H 1 noname 0.0639 37 H5 2.4352 -1.9187 7.9610 H 1 noname 0.0639 38 H6 9.4824 -2.4409 11.7251 H 1 noname 0.0583 39 H7 8.1638 -3.7918 11.7493 H 1 noname 0.0583 40 H8 8.6920 -3.7885 8.4065 H 1 noname 0.0583 41 H9 9.9404 -2.4395 8.8377 H 1 noname 0.0583 42 H10 5.2192 -1.2309 3.7958 H 1 noname 0.0630 43 H11 1.3756 -0.9478 5.9113 H 1 noname 0.0630 44 H12 -0.3844 2.2273 3.2962 H 1 noname 0.0492 45 H13 -2.1442 -0.7529 1.8536 H 1 noname 0.0459 46 H14 -0.6165 -1.6186 2.5472 H 1 noname 0.0459 47 H15 0.5291 0.2478 -0.5325 H 1 noname 0.0620 48 H16 0.5914 2.0210 0.1127 H 1 noname 0.0620 49 H17 4.7981 1.5629 1.1920 H 1 noname 0.0264 50 H18 5.4413 0.9294 -0.3420 H 1 noname 0.0264 51 H19 4.4010 2.3737 -0.3420 H 1 noname 0.0264 52 H20 3.9643 -1.5411 0.1006 H 1 noname 0.0264 53 H21 2.9230 -1.1618 -1.2923 H 1 noname 0.0264 54 H22 4.6292 -0.6545 -1.2923 H 1 noname 0.0264 55 H23 -2.1983 2.2883 4.7768 H 1 noname 0.0582 56 H24 -3.3285 1.4901 3.4924 H 1 noname 0.0582 57 H25 -2.2682 1.6608 1.0298 H 1 noname 0.0247 58 H26 -2.7185 3.0241 2.0820 H 1 noname 0.0247 59 H27 -1.1451 3.0241 1.2497 H 1 noname 0.0247 60 H28 -3.0929 -1.3594 3.7938 H 1 noname 0.0580 61 H29 -1.4164 -1.5696 4.6361 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 13 1 14 11 14 2 15 12 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 1 22 18 21 2 23 19 22 1 24 19 21 1 25 23 20 1 26 20 24 1 27 21 25 1 28 22 26 1 29 22 27 1 30 22 28 1 31 23 29 1 32 23 30 1 33 24 31 1 34 25 26 1 35 29 32 1 36 31 32 1 37 3 33 1 38 4 34 1 39 6 35 1 40 7 36 1 41 8 37 1 42 9 38 1 43 9 39 1 44 10 40 1 45 10 41 1 46 11 42 1 47 12 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 27 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 @SUBSTRUCTURE 1 noname 1