@MOLECULE 136388 51 56 1 SMALL USER_CHARGES @ATOM 1 O1 -6.4435 2.4787 4.3595 O.2 1 noname -0.2714 2 C1 -6.1233 3.6598 4.1049 C.2 1 noname 0.0500 3 N1 -4.8649 4.0748 3.5671 N.3 1 noname -0.0951 4 N2 -6.9846 4.8364 4.3131 N.3 1 noname -0.0527 5 C2 -4.0476 3.1805 2.8676 C.2 1 noname 0.0793 6 C3 -4.6976 5.4462 3.9638 C.3 1 noname 0.0407 7 C4 -6.1486 5.9766 3.9533 C.3 1 noname 0.0319 8 N3 -4.2347 1.8227 3.0197 N.2 1 noname -0.1935 9 C5 -3.0418 3.6161 1.9505 C.2 1 noname 0.0194 10 C6 -3.7774 6.5231 3.2946 C.3 1 noname -0.0350 11 C7 -6.2664 7.1958 4.9159 C.3 1 noname -0.0357 12 C8 -3.5076 0.8992 2.3050 C.2 1 noname 0.0183 13 C9 -2.3026 2.6500 1.2216 C.2 1 noname -0.0355 14 C10 -3.8524 7.8678 4.1070 C.3 1 noname -0.0516 15 C11 -5.3084 8.3424 4.4564 C.3 1 noname -0.0517 16 N4 -2.5770 1.3341 1.4262 N.3 1 noname -0.0607 17 C12 -3.5244 -0.4909 2.2737 C.2 1 noname 0.0610 18 N5 -2.0177 0.3254 0.8377 N.2 1 noname -0.2973 19 C13 -4.3349 -1.3770 3.0390 C.2 1 noname -0.0277 20 C14 -2.5492 -0.8150 1.3042 C.2 1 noname 0.0443 21 C15 -4.2054 -2.7975 2.8558 C.2 1 noname -0.0256 22 C16 -5.2593 -0.8037 3.9700 C.2 1 noname -0.0256 23 C17 -5.0272 -3.6660 3.5961 C.2 1 noname -0.0241 24 C18 -6.0864 -1.6546 4.7117 C.2 1 noname -0.0241 25 C19 -5.9469 -3.0642 4.5080 C.2 1 noname -0.0118 26 C20 -6.6310 -3.8696 5.4351 C.2 1 noname -0.0332 27 N6 -7.6343 -3.4343 6.2293 N.2 1 noname -0.2368 28 N7 -6.1837 -5.0707 5.8465 N.3 1 noname -0.0439 29 C21 -7.6736 -4.2644 7.2685 C.2 1 noname 0.0067 30 C22 -6.7680 -5.2918 7.0279 C.2 1 noname -0.0813 31 H1 -7.9422 4.8569 4.6336 H 1 noname 0.1327 32 H2 -4.1141 5.2492 4.8631 H 1 noname 0.0493 33 H3 -6.5117 6.3063 2.9799 H 1 noname 0.0486 34 H4 -2.8398 4.6777 1.8080 H 1 noname 0.0670 35 H5 -2.7542 6.1582 3.3840 H 1 noname 0.0283 36 H6 -4.1996 6.7261 2.3104 H 1 noname 0.0283 37 H7 -7.2824 7.5767 4.8118 H 1 noname 0.0283 38 H8 -5.9074 6.8594 5.8886 H 1 noname 0.0283 39 H9 -1.5256 2.9182 0.5058 H 1 noname 0.0815 40 H10 -3.3734 7.6609 5.0640 H 1 noname 0.0267 41 H11 -3.4443 8.6336 3.4474 H 1 noname 0.0267 42 H12 -5.7291 8.7213 3.5249 H 1 noname 0.0267 43 H13 -5.2070 9.0033 5.3172 H 1 noname 0.0267 44 H14 -2.2490 -1.8060 0.9638 H 1 noname 0.0864 45 H15 -3.4834 -3.2164 2.1549 H 1 noname 0.0629 46 H16 -5.3329 0.2743 4.1132 H 1 noname 0.0629 47 H17 -4.9553 -4.7463 3.4702 H 1 noname 0.0630 48 H18 -6.8065 -1.2383 5.4161 H 1 noname 0.0630 49 H19 -5.5398 -5.6826 5.3659 H 1 noname 0.1537 50 H20 -8.3161 -4.1302 8.1387 H 1 noname 0.0853 51 H21 -6.5486 -6.1444 7.6704 H 1 noname 0.0806 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 7 4 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 7 1 11 7 11 1 12 8 12 1 13 9 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 17 2 18 13 16 1 19 14 15 1 20 16 18 1 21 17 19 1 22 17 20 1 23 18 20 2 24 19 21 2 25 19 22 1 26 21 23 1 27 22 24 2 28 23 25 2 29 24 25 1 30 25 26 1 31 26 27 2 32 26 28 1 33 27 29 1 34 28 30 1 35 29 30 2 36 4 31 1 37 6 32 1 38 7 33 1 39 9 34 1 40 10 35 1 41 10 36 1 42 11 37 1 43 11 38 1 44 13 39 1 45 14 40 1 46 14 41 1 47 15 42 1 48 15 43 1 49 20 44 1 50 21 45 1 51 22 46 1 52 23 47 1 53 24 48 1 54 28 49 1 55 29 50 1 56 30 51 1 @SUBSTRUCTURE 1 noname 1