@MOLECULE 50316269 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 2.5472 -2.8782 0.9533 O.3 1 noname -0.3786 2 C1 2.2198 -1.9726 -0.1438 C.3 1 noname 0.0599 3 C2 1.6517 -2.9970 2.1099 C.3 1 noname 0.0599 4 C3 0.7173 -1.5956 -0.3581 C.3 1 noname 0.0281 5 C4 0.2815 -2.2470 2.0246 C.3 1 noname 0.0281 6 N1 -0.1428 -2.2003 0.6431 N.3 1 noname -0.0868 7 C5 -1.3195 -2.8379 0.3541 C.2 1 noname 0.0584 8 N2 -1.3033 -4.2150 0.3238 N.2 1 noname -0.2582 9 C6 -2.5640 -2.1784 0.1989 C.2 1 noname -0.0147 10 C7 -2.4232 -4.9805 0.1877 C.2 1 noname 0.0752 11 C8 -3.6959 -2.9763 0.0625 C.2 1 noname 0.1165 12 C9 -3.0062 -0.8559 0.1778 C.2 1 noname 0.0364 13 N3 -3.6234 -4.3365 0.0663 N.2 1 noname -0.2413 14 C10 -2.3476 -6.3684 0.1729 C.2 1 noname -0.0526 15 N4 -4.7585 -2.1638 -0.0551 N.3 1 noname 0.0597 16 N5 -4.3465 -0.9312 0.0129 N.2 1 noname -0.2790 17 C11 -3.5045 -7.1260 0.0328 C.2 1 noname -0.0221 18 C12 -1.1150 -6.9986 0.2981 C.2 1 noname -0.0221 19 C13 -6.0296 -2.5563 -0.2155 C.2 1 noname -0.0133 20 C14 -3.4289 -8.5139 0.0180 C.2 1 noname -0.0575 21 C15 -1.0394 -8.3865 0.2832 C.2 1 noname -0.0575 22 C16 -7.0410 -1.6091 -0.3249 C.2 1 noname -0.0417 23 C17 -6.3369 -3.9108 -0.2725 C.2 1 noname -0.0417 24 C18 -2.1964 -9.1441 0.1431 C.2 1 noname -0.0166 25 C19 -8.3596 -2.0162 -0.4913 C.2 1 noname -0.0583 26 C20 -7.6555 -4.3179 -0.4389 C.2 1 noname -0.0583 27 N6 -2.1235 -10.4821 0.1288 N.3 1 noname -0.1533 28 C21 -8.6668 -3.3706 -0.5483 C.2 1 noname -0.0775 29 H1 2.7326 -1.0497 0.1270 H 1 noname 0.0580 30 H2 2.5270 -2.5267 -1.0308 H 1 noname 0.0580 31 H3 1.4193 -4.0612 2.1513 H 1 noname 0.0580 32 H4 2.2099 -2.5292 2.9209 H 1 noname 0.0580 33 H5 0.6212 -0.5218 -0.1974 H 1 noname 0.0459 34 H6 0.3988 -2.0360 -1.3030 H 1 noname 0.0459 35 H7 -0.4681 -2.8474 2.5400 H 1 noname 0.0459 36 H8 0.4427 -1.2090 2.3156 H 1 noname 0.0459 37 H9 -2.4192 0.0578 0.2717 H 1 noname 0.0865 38 H10 -4.4711 -6.6318 -0.0653 H 1 noname 0.0630 39 H11 -0.2078 -6.4045 0.4079 H 1 noname 0.0630 40 H12 -4.3362 -9.1080 -0.0919 H 1 noname 0.0639 41 H13 -0.0729 -8.8807 0.3813 H 1 noname 0.0639 42 H14 -6.8001 -0.5470 -0.2802 H 1 noname 0.0643 43 H15 -5.5438 -4.6536 -0.1867 H 1 noname 0.0643 44 H16 -9.1526 -1.2734 -0.5771 H 1 noname 0.0623 45 H17 -7.8964 -5.3800 -0.4836 H 1 noname 0.0623 46 H18 -2.9694 -11.0339 0.1234 H 1 noname 0.1242 47 H19 -1.2226 -10.9387 0.1234 H 1 noname 0.1242 48 H20 -9.7008 -3.6899 -0.6788 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 2 25 19 23 1 26 20 24 2 27 21 24 1 28 22 25 1 29 23 26 2 30 24 27 1 31 25 28 2 32 26 28 1 33 2 29 1 34 2 30 1 35 3 31 1 36 3 32 1 37 4 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 12 37 1 42 17 38 1 43 18 39 1 44 20 40 1 45 21 41 1 46 22 42 1 47 23 43 1 48 25 44 1 49 26 45 1 50 27 46 1 51 27 47 1 52 28 48 1 @SUBSTRUCTURE 1 noname 1