@MOLECULE 50396300 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 -6.9284 -1.4836 -7.5990 O.2 1 noname -0.2773 2 C1 -6.4579 -1.4307 -6.4422 C.2 1 noname 0.1271 3 N1 -5.1335 -1.5069 -6.2533 N.3 1 noname -0.1399 4 C2 -7.3515 -1.2858 -5.2967 C.3 1 noname 0.0098 5 C3 -4.6292 -1.4502 -5.0131 C.2 1 noname -0.0174 6 C4 -3.3366 -0.9100 -4.7556 C.2 1 noname -0.0209 7 C5 -5.3607 -1.9282 -3.8840 C.2 1 noname -0.0340 8 C6 -2.7812 -0.8462 -3.4234 C.2 1 noname -0.0323 9 C7 -4.8921 -1.8980 -2.5364 C.2 1 noname -0.0495 10 C8 -1.4540 -0.2821 -3.2135 C.2 1 noname -0.0189 11 C9 -3.5973 -1.3501 -2.3302 C.2 1 noname -0.0464 12 C10 -0.9259 -0.2005 -1.8872 C.2 1 noname -0.0638 13 C11 -0.6150 0.2411 -4.2667 C.2 1 noname 0.0113 14 N2 0.2809 0.3677 -1.6888 N.3 1 noname -0.0999 15 C12 0.6474 0.8515 -4.0940 C.2 1 noname 0.0145 16 C13 0.9523 0.5343 -0.5335 C.2 1 noname -0.0948 17 C14 1.0088 0.8771 -2.7297 C.2 1 noname 0.0192 18 C15 0.5378 0.2138 0.7783 C.2 1 noname 0.0895 19 C16 2.1222 1.1655 -0.9537 C.2 1 noname 0.0720 20 N3 2.1376 1.3837 -2.2751 N.2 1 noname -0.1921 21 N4 1.3273 0.5574 1.8436 N.2 1 noname -0.2175 22 N5 -0.6355 -0.4700 0.9675 N.2 1 noname -0.2387 23 N6 3.0623 1.7551 -0.2077 N.3 1 noname 0.0261 24 C17 0.9476 0.1969 3.0953 C.2 1 noname 0.0978 25 C18 -1.0304 -0.8388 2.2107 C.2 1 noname 0.0700 26 C19 2.9899 3.0906 0.0546 C.2 1 noname -0.0431 27 N7 -0.2201 -0.4944 3.2487 N.2 1 noname -0.2315 28 N8 1.7015 0.5121 4.1573 N.3 1 noname -0.0770 29 C20 -2.2728 -1.5746 2.4272 C.3 1 noname 0.0698 30 N9 3.9563 3.7638 0.6951 N.3 1 noname -0.0211 31 C21 1.9220 3.9578 -0.2140 C.2 1 noname -0.0076 32 N10 3.4821 4.9407 0.9520 N.2 1 noname -0.3307 33 C22 2.2481 5.1214 0.4521 C.2 1 noname 0.0107 34 H1 -4.5154 -1.6071 -7.0458 H 1 noname 0.1370 35 H2 -7.6366 -2.2724 -4.9312 H 1 noname 0.0324 36 H3 -6.8408 -0.7385 -4.5044 H 1 noname 0.0324 37 H4 -8.2442 -0.7385 -5.5992 H 1 noname 0.0324 38 H5 -2.7576 -0.5357 -5.5998 H 1 noname 0.0645 39 H6 -6.3506 -2.3474 -4.0641 H 1 noname 0.0639 40 H7 -5.4920 -2.2738 -1.7076 H 1 noname 0.0623 41 H8 -3.2207 -1.3155 -1.3079 H 1 noname 0.0629 42 H9 -1.4529 -0.5784 -1.0111 H 1 noname 0.0802 43 H10 -0.9700 0.1681 -5.2947 H 1 noname 0.0630 44 H11 1.2595 1.2488 -4.9036 H 1 noname 0.0659 45 H12 3.8212 1.1960 0.1550 H 1 noname 0.1371 46 H13 2.6989 0.6309 4.0512 H 1 noname 0.1273 47 H14 1.2724 0.6309 5.0639 H 1 noname 0.1273 48 H15 -2.4508 -1.6800 3.4973 H 1 noname 0.0312 49 H16 -3.1010 -1.0307 1.9729 H 1 noname 0.0312 50 H17 -2.1940 -2.5622 1.9729 H 1 noname 0.0312 51 H18 4.8809 3.4404 0.9412 H 1 noname 0.1765 52 H19 1.0305 3.7683 -0.8118 H 1 noname 0.0670 53 H20 1.6412 6.0199 0.5633 H 1 noname 0.0857 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 2 13 10 13 1 14 12 14 1 15 13 15 2 16 14 16 1 17 14 17 1 18 15 17 1 19 16 18 1 20 16 19 2 21 17 20 2 22 18 21 2 23 18 22 1 24 19 23 1 25 19 20 1 26 21 24 1 27 22 25 2 28 23 26 1 29 24 27 2 30 24 28 1 31 25 29 1 32 25 27 1 33 26 30 1 34 26 31 2 35 30 32 1 36 31 33 1 37 32 33 2 38 3 34 1 39 4 35 1 40 4 36 1 41 4 37 1 42 6 38 1 43 7 39 1 44 9 40 1 45 11 41 1 46 12 42 1 47 13 43 1 48 15 44 1 49 23 45 1 50 28 46 1 51 28 47 1 52 29 48 1 53 29 49 1 54 29 50 1 55 30 51 1 56 31 52 1 57 33 53 1 @SUBSTRUCTURE 1 noname 1