@MOLECULE 111718 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 4.8507 -4.0417 4.3202 O.2 1 noname -0.2904 2 C1 3.6756 -4.4262 4.1362 C.2 1 noname 0.0496 3 N1 2.6851 -3.5292 4.0367 N.3 1 noname -0.0639 4 C2 3.3824 -5.8524 4.0298 C.3 1 noname 0.1089 5 C3 1.2774 -4.0095 3.8154 C.3 1 noname 0.0191 6 C4 3.0039 -2.0702 4.1482 C.3 1 noname 0.0191 7 C5 4.0695 -6.3800 2.9788 C.1 1 noname 0.0671 8 C6 0.2983 -2.9653 3.1809 C.3 1 noname 0.0179 9 C7 1.7687 -1.1253 4.0849 C.3 1 noname 0.0179 10 N2 4.6487 -6.8247 2.0930 N.1 1 noname -0.1931 11 N3 0.8452 -1.6254 3.0964 N.3 1 noname -0.0882 12 C8 0.6349 -0.8260 2.0097 C.2 1 noname 0.0564 13 N4 1.6394 -0.8071 1.0748 N.2 1 noname -0.2403 14 C9 -0.5035 0.0311 1.8842 C.2 1 noname 0.0229 15 C10 1.6390 0.0470 0.0166 C.2 1 noname 0.0410 16 C11 -1.4977 0.0205 2.7287 C.1 1 noname -0.0112 17 C12 -0.4802 0.9180 0.7812 C.2 1 noname 0.0319 18 N5 0.5747 0.8960 -0.0897 N.2 1 noname -0.2610 19 C13 -2.3995 -0.0079 3.5054 C.1 1 noname -0.0264 20 C14 -1.5803 1.8550 0.5733 C.3 1 noname 0.0469 21 C15 -3.3643 -0.0414 4.3405 C.2 1 noname -0.0258 22 C16 -1.2801 3.1647 1.3050 C.3 1 noname -0.0597 23 C17 -3.3877 -1.0432 5.3536 C.2 1 noname 0.0130 24 C18 -4.4127 0.9288 4.2500 C.2 1 noname -0.0243 25 N6 -4.4506 -1.0357 6.2300 N.2 1 noname -0.2633 26 C19 -5.5029 0.9118 5.1735 C.2 1 noname -0.0315 27 C20 -5.4823 -0.1087 6.1685 C.2 1 noname 0.0173 28 N7 -6.4785 -0.1746 7.0622 N.3 1 noname -0.1209 29 H1 3.7813 -6.3447 4.9167 H 1 noname 0.0520 30 H2 2.3284 -5.9607 3.7740 H 1 noname 0.0520 31 H3 1.3729 -4.8179 3.0905 H 1 noname 0.0449 32 H4 0.8965 -4.2164 4.8155 H 1 noname 0.0449 33 H5 3.4302 -1.9525 5.1445 H 1 noname 0.0449 34 H6 3.6066 -1.8476 3.2677 H 1 noname 0.0449 35 H7 0.1403 -3.2585 2.1430 H 1 noname 0.0448 36 H8 -0.5525 -2.8677 3.8552 H 1 noname 0.0448 37 H9 1.2419 -1.1906 5.0368 H 1 noname 0.0448 38 H10 2.1008 -0.1567 3.7112 H 1 noname 0.0448 39 H11 2.4513 0.0509 -0.7103 H 1 noname 0.1062 40 H12 -1.5928 2.0703 -0.4952 H 1 noname 0.0329 41 H13 -2.4517 1.4046 1.0487 H 1 noname 0.0329 42 H14 -1.3186 2.9967 2.3813 H 1 noname 0.0234 43 H15 -0.2864 3.5164 1.0275 H 1 noname 0.0234 44 H16 -2.0213 3.9141 1.0275 H 1 noname 0.0234 45 H17 -2.6091 -1.7992 5.4560 H 1 noname 0.0853 46 H18 -4.3806 1.6889 3.4694 H 1 noname 0.0637 47 H19 -6.3108 1.6417 5.1214 H 1 noname 0.0656 48 H20 -6.9117 0.6734 7.3991 H 1 noname 0.1257 49 H21 -6.7962 -1.0722 7.3991 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 5 8 1 8 6 9 1 9 7 10 3 10 8 11 1 11 9 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 2 19 16 19 3 20 17 20 1 21 17 18 1 22 19 21 1 23 20 22 1 24 21 23 2 25 21 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 4 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 15 39 1 42 20 40 1 43 20 41 1 44 22 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 24 46 1 49 26 47 1 50 28 48 1 51 28 49 1 @SUBSTRUCTURE 1 noname 1