@MOLECULE 50316252 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 1.2307 -1.7684 5.1794 O.2 1 noname -0.2522 2 C1 1.8716 -1.9513 4.1219 C.2 1 noname 0.0503 3 O2 2.9002 -2.8253 4.0985 O.3 1 noname -0.2025 4 N1 1.5376 -1.2799 3.0114 N.3 1 noname -0.0285 5 C2 2.8922 -3.9545 4.9595 C.3 1 noname 0.0467 6 C3 2.3137 -1.5072 1.7472 C.3 1 noname 0.0099 7 C4 0.3928 -0.3111 3.0485 C.3 1 noname 0.0099 8 C5 2.2533 -0.3422 0.7248 C.3 1 noname -0.0190 9 C6 -0.2504 -0.0418 1.6637 C.3 1 noname -0.0190 10 C7 0.8493 0.3517 0.6239 C.3 1 noname 0.0498 11 N2 1.0299 1.7664 0.5119 N.3 1 noname 0.0477 12 N3 0.9075 2.6661 1.4533 N.2 1 noname -0.2884 13 C8 1.3597 2.3674 -0.6377 C.2 1 noname 0.1131 14 C9 1.1291 3.9120 0.9719 C.2 1 noname 0.0333 15 N4 1.6452 1.8759 -1.8794 N.2 1 noname -0.2448 16 C10 1.4098 3.7245 -0.3779 C.2 1 noname -0.0188 17 C11 1.9726 2.7053 -2.9197 C.2 1 noname 0.0743 18 C12 1.7441 4.5834 -1.4387 C.2 1 noname 0.0574 19 N5 1.9834 4.0356 -2.6491 N.2 1 noname -0.2604 20 C13 2.3162 2.2794 -4.2395 C.2 1 noname -0.0526 21 N6 1.9772 5.9023 -1.3389 N.3 1 noname -0.0868 22 C14 2.7172 3.2340 -5.2542 C.2 1 noname -0.0221 23 C15 2.2548 0.8803 -4.5588 C.2 1 noname -0.0221 24 C16 0.9243 6.8776 -1.4719 C.3 1 noname 0.0281 25 C17 3.3615 6.2965 -1.3140 C.3 1 noname 0.0281 26 C18 3.0417 2.8006 -6.5711 C.2 1 noname -0.0575 27 C19 2.5763 0.4297 -5.8723 C.2 1 noname -0.0575 28 C20 1.3319 8.1137 -2.3553 C.3 1 noname 0.0599 29 C21 3.6867 7.0977 -2.6115 C.3 1 noname 0.0599 30 C22 2.9612 1.3970 -6.8539 C.2 1 noname -0.0167 31 O3 2.6090 7.9865 -3.0727 O.3 1 noname -0.3786 32 N7 3.2591 0.9734 -8.0898 N.3 1 noname -0.1533 33 H1 2.8946 -3.6203 5.9970 H 1 noname 0.0536 34 H2 1.9979 -4.5486 4.7712 H 1 noname 0.0536 35 H3 3.7778 -4.5613 4.7712 H 1 noname 0.0536 36 H4 3.3538 -1.5803 2.0651 H 1 noname 0.0437 37 H5 1.8289 -2.3582 1.2688 H 1 noname 0.0437 38 H6 -0.3721 -0.7965 3.6545 H 1 noname 0.0437 39 H7 0.8287 0.6331 3.3748 H 1 noname 0.0437 40 H8 2.9367 0.4166 1.1059 H 1 noname 0.0299 41 H9 2.4335 -0.7984 -0.2486 H 1 noname 0.0299 42 H10 -0.6738 -0.9892 1.3303 H 1 noname 0.0299 43 H11 -0.8936 0.8296 1.7861 H 1 noname 0.0299 44 H12 0.4027 0.0503 -0.3236 H 1 noname 0.0528 45 H13 1.0907 4.8436 1.5364 H 1 noname 0.0865 46 H14 2.7758 4.2975 -5.0226 H 1 noname 0.0630 47 H15 1.9623 0.1557 -3.7989 H 1 noname 0.0630 48 H16 0.1297 6.3462 -1.9956 H 1 noname 0.0459 49 H17 0.7614 7.2381 -0.4562 H 1 noname 0.0459 50 H18 3.4563 6.9721 -0.4639 H 1 noname 0.0459 51 H19 3.9293 5.3664 -1.3368 H 1 noname 0.0459 52 H20 3.3411 3.5177 -7.3355 H 1 noname 0.0639 53 H21 2.5289 -0.6306 -6.1206 H 1 noname 0.0639 54 H22 0.5885 8.1927 -3.1484 H 1 noname 0.0580 55 H23 1.4923 8.9488 -1.6734 H 1 noname 0.0580 56 H24 4.5093 7.7701 -2.3681 H 1 noname 0.0580 57 H25 3.7989 6.3670 -3.4125 H 1 noname 0.0580 58 H26 2.5210 0.8138 -8.7605 H 1 noname 0.1242 59 H27 4.2217 0.8138 -8.3506 H 1 noname 0.1242 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 2 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 24 28 1 31 25 29 1 32 26 30 2 33 27 30 1 34 28 31 1 35 29 31 1 36 30 32 1 37 5 33 1 38 5 34 1 39 5 35 1 40 6 36 1 41 6 37 1 42 7 38 1 43 7 39 1 44 8 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 10 44 1 49 14 45 1 50 22 46 1 51 23 47 1 52 24 48 1 53 24 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 32 58 1 63 32 59 1 @SUBSTRUCTURE 1 noname 1