@MOLECULE 50018265 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 3.4696 5.0700 -5.0949 O.2 1 noname -0.2483 2 C1 3.8954 4.0810 -4.4599 C.2 1 noname 0.1374 3 N1 3.2169 2.9109 -4.3419 N.3 1 noname -0.1003 4 N2 5.0753 4.0574 -3.8182 N.3 1 noname -0.1034 5 C2 1.9415 2.6321 -4.9024 C.2 1 noname -0.0156 6 C3 4.0674 2.1094 -3.6130 C.2 1 noname 0.0322 7 C4 5.1912 2.8559 -3.2513 C.2 1 noname 0.0358 8 C5 6.0152 5.1065 -3.7556 C.3 1 noname 0.0008 9 C6 1.6147 2.9922 -6.2700 C.2 1 noname -0.0243 10 C7 0.9708 1.8522 -4.1612 C.2 1 noname -0.0243 11 C8 4.0677 0.7402 -3.2367 C.2 1 noname 0.0184 12 C9 6.2045 2.3772 -2.3874 C.2 1 noname 0.0282 13 C10 0.4388 2.4726 -6.9279 C.2 1 noname -0.0414 14 C11 -0.2236 1.3471 -4.7873 C.2 1 noname -0.0414 15 C12 5.0505 0.2595 -2.2917 C.2 1 noname 0.0463 16 C13 3.2527 -0.2029 -3.8709 C.2 1 noname -0.0056 17 N3 6.0710 1.0975 -1.9207 N.2 1 noname -0.2370 18 C14 -0.4584 1.6456 -6.1656 C.2 1 noname -0.0398 19 C15 5.0037 -1.0730 -1.7645 C.2 1 noname -0.0065 20 C16 3.3996 -1.5832 -3.5983 C.2 1 noname -0.0308 21 C17 -1.6428 1.0955 -6.8184 C.3 1 noname 0.0766 22 C18 4.1490 -1.9902 -2.4380 C.2 1 noname -0.0226 23 C19 3.0661 -2.4930 -4.6675 C.2 1 noname 0.0113 24 C20 -1.3403 -0.1165 -7.3611 C.1 1 noname 0.0683 25 C21 -2.1050 2.0479 -7.9230 C.3 1 noname -0.0426 26 C22 -2.7615 0.9281 -5.7881 C.3 1 noname -0.0426 27 C23 3.1101 -3.8830 -4.6911 C.2 1 noname 0.0288 28 C24 2.9598 -2.1795 -6.0361 C.2 1 noname -0.0710 29 N4 -1.0854 -1.1381 -7.8185 N.1 1 noname -0.1923 30 N5 3.1044 -4.2823 -5.9689 N.2 1 noname -0.2953 31 N6 3.0211 -3.2821 -6.7685 N.3 1 noname -0.0258 32 C25 2.9989 -3.3451 -8.1769 C.3 1 noname -0.0383 33 H1 6.2270 5.3429 -2.7129 H 1 noname 0.0404 34 H2 6.9355 4.8000 -4.2528 H 1 noname 0.0404 35 H3 5.6098 5.9877 -4.2528 H 1 noname 0.0404 36 H4 2.2695 3.6704 -6.8172 H 1 noname 0.0639 37 H5 1.1434 1.6401 -3.1060 H 1 noname 0.0639 38 H6 7.0641 2.9776 -2.0896 H 1 noname 0.0857 39 H7 0.2334 2.6990 -7.9742 H 1 noname 0.0626 40 H8 -0.9399 0.7472 -4.2259 H 1 noname 0.0626 41 H9 2.4997 0.1394 -4.5807 H 1 noname 0.0636 42 H10 5.5887 -1.3736 -0.8953 H 1 noname 0.0645 43 H11 4.0679 -3.0104 -2.0629 H 1 noname 0.0629 44 H12 -2.4617 1.4697 -8.7754 H 1 noname 0.0250 45 H13 -2.9123 2.6762 -7.5467 H 1 noname 0.0250 46 H14 -1.2703 2.6762 -8.2338 H 1 noname 0.0250 47 H15 -2.3428 0.9907 -4.7837 H 1 noname 0.0250 48 H16 -3.5010 1.7173 -5.9234 H 1 noname 0.0250 49 H17 -3.2376 -0.0430 -5.9234 H 1 noname 0.0250 50 H18 3.1439 -4.5584 -3.8362 H 1 noname 0.0863 51 H19 2.8427 -1.1910 -6.4803 H 1 noname 0.0815 52 H20 2.9939 -4.3880 -8.4939 H 1 noname 0.0453 53 H21 2.1029 -2.8480 -8.5487 H 1 noname 0.0453 54 H22 3.8826 -2.8480 -8.5768 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 7 2 12 7 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 16 2 17 12 17 2 18 13 18 2 19 14 18 1 20 15 19 2 21 15 17 1 22 16 20 1 23 18 21 1 24 19 22 1 25 20 23 1 26 20 22 2 27 21 24 1 28 21 25 1 29 21 26 1 30 23 27 1 31 23 28 2 32 24 29 3 33 27 30 2 34 28 31 1 35 30 31 1 36 31 32 1 37 8 33 1 38 8 34 1 39 8 35 1 40 9 36 1 41 10 37 1 42 12 38 1 43 13 39 1 44 14 40 1 45 16 41 1 46 19 42 1 47 22 43 1 48 25 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 28 51 1 56 32 52 1 57 32 53 1 58 32 54 1 @SUBSTRUCTURE 1 noname 1