@MOLECULE 174389 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 5.0940 3.3382 -1.1256 O.3 1 noname -0.3783 2 C1 4.0420 3.6991 -0.1863 C.3 1 noname 0.0625 3 C2 4.6837 2.6033 -2.3211 C.3 1 noname 0.0600 4 C3 3.2517 2.4323 0.2750 C.3 1 noname 0.0380 5 C4 3.5897 1.5230 -2.0643 C.3 1 noname 0.0299 6 N1 3.5217 1.2972 -0.6360 N.3 1 noname -0.0528 7 C5 3.5783 2.2829 1.7795 C.3 1 noname -0.0468 8 C6 3.7824 0.0180 -0.2325 C.2 1 noname 0.0954 9 N2 4.8624 -0.6761 -0.6832 N.2 1 noname -0.2299 10 N3 2.9524 -0.5884 0.6470 N.2 1 noname -0.2365 11 C7 5.1427 -1.9027 -0.2102 C.2 1 noname 0.0520 12 C8 3.1298 -1.8348 1.1230 C.2 1 noname 0.0570 13 N4 6.2475 -2.5551 -0.6510 N.2 1 noname -0.2020 14 C9 4.3019 -2.5360 0.7520 C.2 1 noname -0.0101 15 N5 2.1649 -2.2619 1.9903 N.3 1 noname -0.0852 16 C10 6.6144 -3.7927 -0.1724 C.2 1 noname 0.0314 17 C11 4.6442 -3.7903 1.2975 C.2 1 noname -0.0128 18 C12 2.2810 -2.1962 3.4587 C.3 1 noname 0.0365 19 C13 0.9382 -2.6989 1.3639 C.3 1 noname 0.0284 20 C14 7.8000 -4.4125 -0.6884 C.2 1 noname -0.0318 21 C15 5.8115 -4.4281 0.8393 C.2 1 noname -0.0080 22 C16 0.9249 -1.8052 4.1421 C.3 1 noname 0.0625 23 C17 3.3684 -1.2682 4.0480 C.3 1 noname -0.0469 24 C18 -0.2525 -1.8632 1.9149 C.3 1 noname 0.0599 25 C19 8.8991 -3.6090 -1.1321 C.2 1 noname 0.0184 26 C20 7.9497 -5.8428 -0.7888 C.2 1 noname -0.0188 27 O2 -0.0915 -1.2728 3.2423 O.3 1 noname -0.3783 28 N6 10.0121 -4.2515 -1.6099 N.2 1 noname -0.2606 29 C21 9.1027 -6.5010 -1.2718 C.2 1 noname -0.0283 30 C22 10.1397 -5.6172 -1.6835 C.2 1 noname 0.0316 31 N7 11.2802 -6.1355 -2.1593 N.3 1 noname -0.1105 32 C23 11.4845 -5.6878 -3.4807 C.3 1 noname -0.0101 33 H1 4.5609 4.1019 0.6835 H 1 noname 0.0582 34 H2 3.3568 4.3300 -0.7526 H 1 noname 0.0582 35 H3 4.2382 3.3599 -2.9670 H 1 noname 0.0580 36 H4 5.5830 2.0760 -2.6393 H 1 noname 0.0580 37 H5 2.1668 2.4461 0.1716 H 1 noname 0.0493 38 H6 2.6229 1.9392 -2.3476 H 1 noname 0.0459 39 H7 3.9269 0.5825 -2.4999 H 1 noname 0.0459 40 H8 3.6340 1.2250 2.0359 H 1 noname 0.0247 41 H9 4.5353 2.7593 1.9926 H 1 noname 0.0247 42 H10 2.7958 2.7593 2.3702 H 1 noname 0.0247 43 H11 4.0188 -4.2576 2.0582 H 1 noname 0.0632 44 H12 2.5976 -3.2267 3.6197 H 1 noname 0.0492 45 H13 1.0529 -2.4654 0.3054 H 1 noname 0.0459 46 H14 0.8010 -3.7322 1.6823 H 1 noname 0.0459 47 H15 6.0883 -5.3950 1.2596 H 1 noname 0.0645 48 H16 0.4845 -2.7259 4.5249 H 1 noname 0.0582 49 H17 1.1373 -0.9793 4.8210 H 1 noname 0.0582 50 H18 3.3260 -1.3044 5.1365 H 1 noname 0.0247 51 H19 4.3506 -1.6000 3.7114 H 1 noname 0.0247 52 H20 3.1951 -0.2461 3.7114 H 1 noname 0.0247 53 H21 -0.3540 -1.0005 1.2564 H 1 noname 0.0580 54 H22 -1.0847 -2.5565 2.0371 H 1 noname 0.0580 55 H23 8.8887 -2.5194 -1.1064 H 1 noname 0.0847 56 H24 7.1227 -6.4791 -0.4736 H 1 noname 0.0631 57 H25 9.1843 -7.5868 -1.3219 H 1 noname 0.0656 58 H26 11.8753 -6.7495 -1.6218 H 1 noname 0.1292 59 H27 11.5870 -6.5470 -4.1436 H 1 noname 0.0396 60 H28 10.6327 -5.0852 -3.7960 H 1 noname 0.0396 61 H29 12.3917 -5.0852 -3.5240 H 1 noname 0.0396 @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 29 30 1 35 30 31 1 36 31 32 1 37 2 33 1 38 2 34 1 39 3 35 1 40 3 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 26 56 1 61 29 57 1 62 31 58 1 63 32 59 1 64 32 60 1 65 32 61 1 @SUBSTRUCTURE 1 noname 1