@MOLECULE 111754 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 4.0446 -2.5828 -0.0719 O.3 1 noname -0.3786 2 C1 4.5942 -1.2747 -0.4266 C.3 1 noname 0.0599 3 C2 2.5970 -2.8036 -0.0239 C.3 1 noname 0.0599 4 C3 3.8191 -0.0812 0.2175 C.3 1 noname 0.0281 5 C4 1.7260 -1.5177 0.0730 C.3 1 noname 0.0281 6 N1 2.5230 -0.5009 0.7156 N.3 1 noname -0.0931 7 C5 2.0510 -0.0345 1.9004 C.2 1 noname 0.0401 8 N2 2.2127 -0.8739 2.9741 N.2 1 noname -0.2313 9 C6 1.3653 1.1993 2.0557 C.2 1 noname 0.0120 10 C7 1.6930 -0.6300 4.2013 C.2 1 noname 0.0446 11 C8 0.8912 1.4541 3.3801 C.2 1 noname 0.0203 12 C9 1.1910 2.2037 0.9617 C.3 1 noname 0.0371 13 N3 1.0237 0.5357 4.3711 N.2 1 noname -0.2485 14 C10 0.3887 2.7865 3.7907 C.3 1 noname 0.0474 15 C11 1.3140 3.6235 1.5817 C.3 1 noname 0.0092 16 N4 0.4535 3.7873 2.7409 N.3 1 noname -0.0857 17 C12 -0.2690 4.9418 2.8860 C.2 1 noname 0.0566 18 N5 0.4047 6.1344 2.9694 N.2 1 noname -0.2399 19 C13 -1.6976 4.9095 2.9665 C.2 1 noname 0.0232 20 C14 -0.2333 7.3333 3.0958 C.2 1 noname 0.0411 21 C15 -2.3924 3.7997 2.9331 C.1 1 noname -0.0111 22 C16 -2.3369 6.1673 3.0813 C.2 1 noname 0.0320 23 N6 -1.5962 7.3134 3.1364 N.2 1 noname -0.2607 24 C17 -2.9954 2.7694 2.9084 C.1 1 noname -0.0264 25 C18 -3.7939 6.2396 3.1411 C.3 1 noname 0.0469 26 C19 -3.6422 1.6697 2.8794 C.2 1 noname -0.0258 27 C20 -4.2490 6.1610 4.5997 C.3 1 noname -0.0597 28 C21 -2.9366 0.4322 2.8456 C.2 1 noname 0.0130 29 C22 -5.0761 1.6954 2.8801 C.2 1 noname -0.0243 30 N7 -3.6860 -0.7236 2.8142 N.2 1 noname -0.2633 31 C23 -5.8264 0.4783 2.8470 C.2 1 noname -0.0315 32 C24 -5.0779 -0.7335 2.8140 C.2 1 noname 0.0173 33 N8 -5.7265 -1.9056 2.7821 N.3 1 noname -0.1209 34 H1 5.5982 -1.2727 -0.0022 H 1 noname 0.0580 35 H2 4.4585 -1.2015 -1.5056 H 1 noname 0.0580 36 H3 2.3641 -3.2672 -0.9824 H 1 noname 0.0580 37 H4 2.4404 -3.3574 0.9018 H 1 noname 0.0580 38 H5 4.3727 0.2348 1.1017 H 1 noname 0.0459 39 H6 3.5991 0.6362 -0.5731 H 1 noname 0.0459 40 H7 1.5348 -1.1543 -0.9367 H 1 noname 0.0459 41 H8 0.8931 -1.7159 0.7477 H 1 noname 0.0459 42 H9 1.8087 -1.3422 5.0183 H 1 noname 0.1062 43 H10 2.0308 2.0657 0.2808 H 1 noname 0.0331 44 H11 0.1699 2.0884 0.5981 H 1 noname 0.0331 45 H12 -0.6724 2.6591 4.0051 H 1 noname 0.0502 46 H13 1.0637 3.1397 4.5703 H 1 noname 0.0502 47 H14 2.3286 3.7252 1.9671 H 1 noname 0.0438 48 H15 0.9362 4.3349 0.8473 H 1 noname 0.0438 49 H16 0.3230 8.2683 3.1616 H 1 noname 0.1062 50 H17 -4.0606 7.2276 2.7658 H 1 noname 0.0329 51 H18 -4.1594 5.3469 2.6336 H 1 noname 0.0329 52 H19 -4.3413 5.1160 4.8957 H 1 noname 0.0234 53 H20 -3.5153 6.6555 5.2364 H 1 noname 0.0234 54 H21 -5.2145 6.6555 4.7062 H 1 noname 0.0234 55 H22 -1.8484 0.3710 2.8437 H 1 noname 0.0853 56 H23 -5.6012 2.6502 2.9060 H 1 noname 0.0637 57 H24 -6.9164 0.4744 2.8469 H 1 noname 0.0656 58 H25 -6.7362 -1.9239 2.7701 H 1 noname 0.1257 59 H26 -5.2056 -2.7709 2.7701 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 11 14 1 15 11 13 1 16 12 15 1 17 14 16 1 18 15 16 1 19 16 17 1 20 17 18 2 21 17 19 1 22 18 20 1 23 19 21 1 24 19 22 2 25 20 23 2 26 21 24 3 27 22 25 1 28 22 23 1 29 24 26 1 30 25 27 1 31 26 28 2 32 26 29 1 33 28 30 1 34 29 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 2 34 1 39 2 35 1 40 3 36 1 41 3 37 1 42 4 38 1 43 4 39 1 44 5 40 1 45 5 41 1 46 10 42 1 47 12 43 1 48 12 44 1 49 14 45 1 50 14 46 1 51 15 47 1 52 15 48 1 53 20 49 1 54 25 50 1 55 25 51 1 56 27 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 29 56 1 61 31 57 1 62 33 58 1 63 33 59 1 @SUBSTRUCTURE 1 noname 1