@MOLECULE 50316287 74 79 1 SMALL USER_CHARGES @ATOM 1 O1 11.7884 -6.7770 0.6776 O.2 1 noname -0.2608 2 C1 10.6816 -6.3614 1.0838 C.2 1 noname 0.0792 3 N1 9.5738 -7.0829 0.8650 N.3 1 noname 0.0313 4 N2 10.6030 -5.1946 1.7379 N.3 1 noname -0.1264 5 O2 9.4894 -7.8416 -0.1872 O.3 1 noname -0.3035 6 C2 9.4166 -4.7491 2.1732 C.2 1 noname -0.0032 7 C3 8.3888 -7.4267 -0.9829 C.3 1 noname 0.0579 8 C4 8.4156 -5.7096 2.5315 C.2 1 noname -0.0217 9 C5 9.2075 -3.3347 2.2590 C.2 1 noname -0.0217 10 C6 7.1519 -5.2307 2.9908 C.2 1 noname -0.0117 11 C7 7.9451 -2.8759 2.7175 C.2 1 noname -0.0117 12 C8 6.9004 -3.8140 3.0841 C.2 1 noname -0.0179 13 C9 5.6398 -3.3323 3.5410 C.2 1 noname 0.0746 14 N3 5.4284 -1.9828 3.5797 N.2 1 noname -0.2583 15 N4 4.6218 -4.1332 3.9782 N.2 1 noname -0.2427 16 C10 4.3092 -1.3892 4.0498 C.2 1 noname 0.0576 17 C11 3.4699 -3.5916 4.4492 C.2 1 noname 0.1132 18 N5 4.3169 -0.0446 4.1291 N.3 1 noname -0.0868 19 C12 3.2814 -2.2236 4.5098 C.2 1 noname -0.0167 20 N6 2.3555 -4.1290 4.9505 N.3 1 noname 0.0477 21 C13 3.7537 0.7337 3.0475 C.3 1 noname 0.0281 22 C14 5.0869 0.5078 5.2157 C.3 1 noname 0.0281 23 C15 2.0527 -1.9618 5.0905 C.2 1 noname 0.0335 24 N7 1.5538 -3.1925 5.3411 N.2 1 noname -0.2883 25 C16 2.1047 -5.5339 4.9327 C.3 1 noname -0.0043 26 C17 4.6449 1.9794 2.7423 C.3 1 noname 0.0599 27 C18 6.2949 1.2259 4.5448 C.3 1 noname 0.0599 28 C19 2.8490 -6.2808 6.1096 C.3 1 noname -0.0195 29 C20 0.5758 -5.8455 4.7298 C.3 1 noname -0.0195 30 O3 6.0087 1.8985 3.2701 O.3 1 noname -0.3786 31 C21 1.9918 -7.3310 6.8969 C.3 1 noname 0.0004 32 C22 -0.1525 -6.0587 6.0888 C.3 1 noname 0.0004 33 N8 0.5288 -7.0157 7.0224 N.3 1 noname -0.2988 34 C23 0.2265 -6.6468 8.4044 C.3 1 noname 0.0234 35 C24 0.5624 -7.7584 9.2894 C.2 1 noname -0.0487 36 C25 0.3604 -7.6413 10.6596 C.2 1 noname -0.0531 37 C26 1.0842 -8.9337 8.7617 C.2 1 noname -0.0531 38 C27 0.6802 -8.6996 11.5022 C.2 1 noname -0.0595 39 C28 1.4040 -9.9920 9.6043 C.2 1 noname -0.0595 40 C29 1.2020 -9.8749 10.9745 C.2 1 noname -0.0613 41 H1 8.7909 -7.0543 1.5026 H 1 noname 0.1658 42 H2 11.4380 -4.6508 1.9027 H 1 noname 0.1385 43 H3 7.5684 -7.1174 -0.3353 H 1 noname 0.0551 44 H4 8.6906 -6.5893 -1.6121 H 1 noname 0.0551 45 H5 8.0627 -8.2549 -1.6121 H 1 noname 0.0551 46 H6 8.6108 -6.7793 2.4565 H 1 noname 0.0639 47 H7 9.9884 -2.6262 1.9826 H 1 noname 0.0639 48 H8 6.3791 -5.9468 3.2701 H 1 noname 0.0630 49 H9 7.7776 -1.8011 2.7881 H 1 noname 0.0630 50 H10 3.7868 0.0779 2.1775 H 1 noname 0.0459 51 H11 2.7956 1.0922 3.4236 H 1 noname 0.0459 52 H12 4.4537 1.2560 5.6925 H 1 noname 0.0459 53 H13 5.4577 -0.3398 5.7922 H 1 noname 0.0459 54 H14 1.5830 -1.0014 5.3029 H 1 noname 0.0865 55 H15 2.5983 -5.8542 4.0152 H 1 noname 0.0528 56 H16 4.7747 2.0189 1.6608 H 1 noname 0.0580 57 H17 4.2002 2.8238 3.2690 H 1 noname 0.0580 58 H18 6.5875 2.0342 5.2149 H 1 noname 0.0580 59 H19 7.0125 0.4484 4.2828 H 1 noname 0.0580 60 H20 3.6437 -6.8564 5.6351 H 1 noname 0.0299 61 H21 3.0958 -5.5078 6.8374 H 1 noname 0.0299 62 H22 0.1340 -4.9531 4.2866 H 1 noname 0.0299 63 H23 0.5212 -6.7991 4.2045 H 1 noname 0.0299 64 H24 2.0247 -8.2513 6.3137 H 1 noname 0.0431 65 H25 2.3629 -7.3218 7.9218 H 1 noname 0.0431 66 H26 -0.1281 -5.0985 6.6040 H 1 noname 0.0431 67 H27 -1.1083 -6.5275 5.8546 H 1 noname 0.0431 68 H28 0.8940 -5.8253 8.6644 H 1 noname 0.0481 69 H29 -0.8534 -6.5118 8.4655 H 1 noname 0.0481 70 H30 -0.0488 -6.7197 11.0734 H 1 noname 0.0626 71 H31 1.2426 -9.0255 7.6872 H 1 noname 0.0626 72 H32 0.5218 -8.6078 12.5767 H 1 noname 0.0622 73 H33 1.8132 -10.9136 9.1905 H 1 noname 0.0622 74 H34 1.4528 -10.7047 11.6353 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 2 8 6 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 21 26 1 28 22 27 1 29 23 24 2 30 25 28 1 31 25 29 1 32 26 30 1 33 27 30 1 34 28 31 1 35 29 32 1 36 31 33 1 37 32 33 1 38 33 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 2 45 39 40 1 46 3 41 1 47 4 42 1 48 7 43 1 49 7 44 1 50 7 45 1 51 8 46 1 52 9 47 1 53 10 48 1 54 11 49 1 55 21 50 1 56 21 51 1 57 22 52 1 58 22 53 1 59 23 54 1 60 25 55 1 61 26 56 1 62 26 57 1 63 27 58 1 64 27 59 1 65 28 60 1 66 28 61 1 67 29 62 1 68 29 63 1 69 31 64 1 70 31 65 1 71 32 66 1 72 32 67 1 73 34 68 1 74 34 69 1 75 36 70 1 76 37 71 1 77 38 72 1 78 39 73 1 79 40 74 1 @SUBSTRUCTURE 1 noname 1