@MOLECULE 111743 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 2.4913 -2.0281 -2.0806 O.2 1 noname -0.2904 2 C1 2.6526 -1.7126 -3.2793 C.2 1 noname -0.0304 3 N1 1.7035 -0.8164 -4.0034 N.3 1 noname -0.0585 4 N2 3.7912 -2.1992 -4.0745 N.3 1 noname -0.0598 5 C2 0.4029 -0.6393 -3.2975 C.3 1 noname 0.0307 6 C3 1.6351 -0.8269 -5.5032 C.3 1 noname 0.0307 7 C4 5.0959 -2.1304 -3.3572 C.3 1 noname 0.0203 8 C5 3.5214 -3.5051 -4.7516 C.3 1 noname 0.0203 9 C6 -0.6561 -1.6587 -3.8262 C.3 1 noname 0.0600 10 C7 0.5673 -1.8496 -6.0000 C.3 1 noname 0.0600 11 C8 6.2551 -2.4073 -4.3701 C.3 1 noname 0.0179 12 C9 4.6252 -3.7428 -5.8312 C.3 1 noname 0.0179 13 O2 -0.6987 -1.7022 -5.2869 O.3 1 noname -0.3786 14 N3 5.7719 -2.8584 -5.6658 N.3 1 noname -0.0882 15 C10 6.3607 -2.3537 -6.7810 C.2 1 noname 0.0564 16 N4 5.7739 -1.2443 -7.3221 N.2 1 noname -0.2403 17 C11 7.5184 -2.9473 -7.3628 C.2 1 noname 0.0229 18 C12 6.2510 -0.6523 -8.4587 C.2 1 noname 0.0410 19 C13 8.1538 -4.0015 -6.8874 C.1 1 noname -0.0112 20 C14 7.9783 -2.3250 -8.5316 C.2 1 noname 0.0319 21 N5 7.3504 -1.2249 -9.0380 N.2 1 noname -0.2610 22 C15 8.7470 -4.9598 -6.4579 C.1 1 noname -0.0264 23 C16 9.1488 -2.8632 -9.2184 C.3 1 noname 0.0469 24 C17 9.4010 -6.0172 -5.9776 C.2 1 noname -0.0258 25 C18 8.7624 -3.2710 -10.6415 C.3 1 noname -0.0597 26 C19 9.4757 -6.2369 -4.5671 C.2 1 noname 0.0130 27 C20 10.0390 -6.9575 -6.8529 C.2 1 noname -0.0243 28 N6 10.1650 -7.3528 -4.1295 N.2 1 noname -0.2633 29 C21 10.7448 -8.1024 -6.3796 C.2 1 noname -0.0315 30 C22 10.7807 -8.2612 -4.9659 C.2 1 noname 0.0173 31 N7 11.4239 -9.3114 -4.4377 N.3 1 noname -0.1209 32 H1 0.5984 -0.8859 -2.2539 H 1 noname 0.0460 33 H2 0.0557 0.3584 -3.5659 H 1 noname 0.0460 34 H3 1.2893 0.1656 -5.7920 H 1 noname 0.0460 35 H4 2.6068 -1.1856 -5.8425 H 1 noname 0.0460 36 H5 5.1960 -1.1008 -3.0136 H 1 noname 0.0449 37 H6 5.0854 -2.9472 -2.6355 H 1 noname 0.0449 38 H7 3.6346 -4.2737 -3.9870 H 1 noname 0.0449 39 H8 2.5700 -3.3884 -5.2704 H 1 noname 0.0449 40 H9 -0.3296 -2.6539 -3.5244 H 1 noname 0.0580 41 H10 -1.6383 -1.2931 -3.5267 H 1 noname 0.0580 42 H11 0.3382 -1.6051 -7.0373 H 1 noname 0.0580 43 H12 0.9239 -2.8465 -5.7410 H 1 noname 0.0580 44 H13 6.7451 -1.4551 -4.5734 H 1 noname 0.0448 45 H14 6.8334 -3.2461 -3.9828 H 1 noname 0.0448 46 H15 5.0226 -4.7457 -5.6749 H 1 noname 0.0448 47 H16 4.2000 -3.4693 -6.7969 H 1 noname 0.0448 48 H17 5.7778 0.2335 -8.8825 H 1 noname 0.1062 49 H18 9.8579 -2.0387 -9.2932 H 1 noname 0.0329 50 H19 9.4223 -3.7700 -8.6788 H 1 noname 0.0329 51 H20 8.7424 -4.3584 -10.7151 H 1 noname 0.0234 52 H21 7.7759 -2.8727 -10.8784 H 1 noname 0.0234 53 H22 9.4936 -2.8727 -11.3448 H 1 noname 0.0234 54 H23 9.0164 -5.5672 -3.8400 H 1 noname 0.0853 55 H24 9.9848 -6.7943 -7.9292 H 1 noname 0.0637 56 H25 11.2258 -8.8103 -7.0546 H 1 noname 0.0656 57 H26 10.9204 -10.1640 -4.2386 H 1 noname 0.1257 58 H27 12.4122 -9.2504 -4.2386 H 1 noname 0.1257 @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 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 13 1 14 11 14 1 15 12 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 2 22 18 21 2 23 19 22 3 24 20 23 1 25 20 21 1 26 22 24 1 27 23 25 1 28 24 26 2 29 24 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 7 37 1 41 8 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 10 43 1 47 11 44 1 48 11 45 1 49 12 46 1 50 12 47 1 51 18 48 1 52 23 49 1 53 23 50 1 54 25 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 27 55 1 59 29 56 1 60 31 57 1 61 31 58 1 @SUBSTRUCTURE 1 noname 1