@MOLECULE 174348 61 66 1 SMALL USER_CHARGES @ATOM 1 O1 4.9869 3.4240 -1.0612 O.3 1 noname -0.3783 2 C1 3.9396 3.7443 -0.1005 C.3 1 noname 0.0625 3 C2 4.5920 2.6853 -2.2603 C.3 1 noname 0.0600 4 C3 3.1812 2.4528 0.3447 C.3 1 noname 0.0380 5 C4 3.5009 1.6003 -2.0168 C.3 1 noname 0.0299 6 N1 3.4598 1.3421 -0.5947 N.3 1 noname -0.0528 7 C5 3.5293 2.2799 1.8419 C.3 1 noname -0.0468 8 C6 3.7513 0.0567 -0.2239 C.2 1 noname 0.0954 9 N2 4.8305 -0.6117 -0.7044 N.2 1 noname -0.2299 10 N3 2.9472 -0.5649 0.6701 N.2 1 noname -0.2366 11 C7 5.1625 -1.8469 -0.2562 C.2 1 noname 0.0515 12 C8 3.1666 -1.8272 1.1180 C.2 1 noname 0.0568 13 N4 6.2704 -2.4637 -0.7241 N.2 1 noname -0.2028 14 C9 4.3422 -2.4919 0.7159 C.2 1 noname -0.0103 15 N5 2.1954 -2.2919 1.9815 N.3 1 noname -0.0852 16 C10 6.6742 -3.7016 -0.2818 C.2 1 noname 0.0303 17 C11 4.7322 -3.7710 1.2058 C.2 1 noname -0.0133 18 C12 2.3197 -2.2688 3.4466 C.3 1 noname 0.0365 19 C13 0.9700 -2.7364 1.3598 C.3 1 noname 0.0284 20 C14 7.8632 -4.2872 -0.8168 C.2 1 noname -0.0220 21 C15 5.8941 -4.3738 0.7176 C.2 1 noname -0.0088 22 C16 0.9733 -1.8919 4.1573 C.3 1 noname 0.0625 23 C17 3.4156 -1.3184 3.9775 C.3 1 noname -0.0469 24 C18 -0.2291 -1.9189 1.9165 C.3 1 noname 0.0599 25 C19 8.9157 -3.4162 -1.2454 C.2 1 noname -0.0139 26 C20 7.9884 -5.7243 -0.9227 C.2 1 noname -0.0232 27 O2 -0.0723 -1.3891 3.2704 O.3 1 noname -0.3783 28 C21 10.0707 -4.0534 -1.7646 C.2 1 noname -0.0288 29 C22 9.1437 -6.3503 -1.4308 C.2 1 noname -0.0356 30 C23 10.1663 -5.4490 -1.8448 C.2 1 noname -0.0812 31 C24 11.2447 -3.4984 -2.2570 C.2 1 noname -0.0383 32 N6 11.3643 -5.7490 -2.3722 N.3 1 noname -0.0765 33 C25 12.0262 -4.5941 -2.6263 C.2 1 noname -0.1115 34 H1 4.4616 4.1397 0.7709 H 1 noname 0.0582 35 H2 3.2343 4.3724 -0.6447 H 1 noname 0.0582 36 H3 4.1501 3.4392 -2.9118 H 1 noname 0.0580 37 H4 5.4970 2.1616 -2.5683 H 1 noname 0.0580 38 H5 2.0947 2.4466 0.2565 H 1 noname 0.0493 39 H6 2.5300 2.0243 -2.2732 H 1 noname 0.0459 40 H7 3.8295 0.6707 -2.4814 H 1 noname 0.0459 41 H8 3.5851 1.2180 2.0817 H 1 noname 0.0247 42 H9 4.4910 2.7499 2.0479 H 1 noname 0.0247 43 H10 2.7573 2.7499 2.4511 H 1 noname 0.0247 44 H11 4.1387 -4.2909 1.9579 H 1 noname 0.0632 45 H12 2.6168 -3.3025 3.6237 H 1 noname 0.0492 46 H13 1.0782 -2.4967 0.3020 H 1 noname 0.0459 47 H14 0.8452 -3.7728 1.6737 H 1 noname 0.0459 48 H15 6.1861 -5.3486 1.1084 H 1 noname 0.0645 49 H16 0.5584 -2.8146 4.5627 H 1 noname 0.0582 50 H17 1.1872 -1.0532 4.8199 H 1 noname 0.0582 51 H18 3.4065 -1.3263 5.0675 H 1 noname 0.0247 52 H19 4.3898 -1.6515 3.6199 H 1 noname 0.0247 53 H20 3.2237 -0.3068 3.6199 H 1 noname 0.0247 54 H21 -0.3159 -1.0300 1.2918 H 1 noname 0.0580 55 H22 -1.0666 -2.6118 1.9978 H 1 noname 0.0580 56 H23 8.8419 -2.3307 -1.1802 H 1 noname 0.0636 57 H24 7.1697 -6.3690 -0.6030 H 1 noname 0.0630 58 H25 9.2379 -7.4342 -1.4977 H 1 noname 0.0642 59 H26 11.4961 -2.4407 -2.3360 H 1 noname 0.0642 60 H27 11.7082 -6.6824 -2.5474 H 1 noname 0.1522 61 H28 13.0262 -4.5532 -3.0582 H 1 noname 0.0789 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 2 38 32 33 1 39 2 34 1 40 2 35 1 41 3 36 1 42 3 37 1 43 4 38 1 44 5 39 1 45 5 40 1 46 7 41 1 47 7 42 1 48 7 43 1 49 17 44 1 50 18 45 1 51 19 46 1 52 19 47 1 53 21 48 1 54 22 49 1 55 22 50 1 56 23 51 1 57 23 52 1 58 23 53 1 59 24 54 1 60 24 55 1 61 25 56 1 62 26 57 1 63 29 58 1 64 31 59 1 65 32 60 1 66 33 61 1 @SUBSTRUCTURE 1 noname 1