@MOLECULE 50336413 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 2.1179 -1.2986 -1.6913 O.2 1 noname -0.2739 2 C1 2.2685 -0.8740 -0.5254 C.2 1 noname 0.1010 3 N1 3.4565 -1.1642 0.1976 N.3 1 noname -0.1275 4 C2 1.2177 -0.0678 0.1146 C.2 1 noname 0.0349 5 C3 4.1729 -2.3141 0.0477 C.2 1 noname -0.0342 6 C4 -0.1370 -0.2834 -0.3064 C.2 1 noname 0.0705 7 C5 1.5522 0.9674 1.0276 C.2 1 noname 0.0126 8 N2 5.2915 -2.5154 0.7370 N.3 1 noname -0.0025 9 C6 3.9481 -3.4341 -0.7532 C.2 1 noname 0.0171 10 N3 -0.5024 -1.2797 -1.1880 N.2 1 noname -0.2523 11 C7 -1.1379 0.6207 0.2120 C.2 1 noname -0.0223 12 C8 0.5525 1.8360 1.5368 C.2 1 noname -0.0272 13 N4 5.7956 -3.6626 0.4097 N.2 1 noname -0.2994 14 C9 5.0170 -4.2798 -0.4972 C.2 1 noname 0.0212 15 C10 -1.7877 -1.4590 -1.6091 C.2 1 noname 0.0616 16 C11 -2.4653 0.4126 -0.2454 C.2 1 noname 0.0506 17 C12 -0.7880 1.6581 1.1137 C.2 1 noname -0.0018 18 C13 0.8991 2.8947 2.4805 C.3 1 noname 0.0228 19 N5 -2.7365 -0.6016 -1.1225 N.2 1 noname -0.2474 20 C14 -2.1373 -2.5250 -2.5434 C.3 1 noname 0.0676 21 N6 -3.4536 1.2101 0.1823 N.3 1 noname -0.1119 22 N7 1.2316 4.1136 1.7448 N.3 1 noname -0.3050 23 C15 1.5787 5.1738 2.6898 C.3 1 noname -0.0133 24 C16 2.3686 3.8556 0.8627 C.3 1 noname -0.0133 25 H1 3.8194 -0.5028 0.8692 H 1 noname 0.1387 26 H2 2.5881 1.0968 1.3410 H 1 noname 0.0634 27 H3 5.7002 -1.8863 1.4132 H 1 noname 0.1765 28 H4 3.1152 -3.6108 -1.4338 H 1 noname 0.0670 29 H5 5.2114 -5.2597 -0.9332 H 1 noname 0.0857 30 H6 -1.5614 2.3292 1.4874 H 1 noname 0.0634 31 H7 -0.0012 3.1098 3.0561 H 1 noname 0.0480 32 H8 1.8086 2.5762 2.9899 H 1 noname 0.0480 33 H9 -2.4292 -3.4152 -1.9862 H 1 noname 0.0312 34 H10 -2.9675 -2.2006 -3.1708 H 1 noname 0.0312 35 H11 -1.2762 -2.7552 -3.1708 H 1 noname 0.0312 36 H12 -3.2768 2.1914 0.3435 H 1 noname 0.1258 37 H13 -4.3753 0.8300 0.3435 H 1 noname 0.1258 38 H14 1.4583 4.8061 3.7088 H 1 noname 0.0394 39 H15 2.6141 5.4760 2.5325 H 1 noname 0.0394 40 H16 0.9224 6.0298 2.5325 H 1 noname 0.0394 41 H17 3.2558 3.6543 1.4630 H 1 noname 0.0394 42 H18 2.1518 2.9922 0.2337 H 1 noname 0.0394 43 H19 2.5457 4.7280 0.2337 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 1 14 10 15 1 15 11 16 2 16 11 17 1 17 12 18 1 18 12 17 2 19 13 14 2 20 15 19 2 21 15 20 1 22 16 21 1 23 16 19 1 24 18 22 1 25 22 23 1 26 22 24 1 27 3 25 1 28 7 26 1 29 8 27 1 30 9 28 1 31 14 29 1 32 17 30 1 33 18 31 1 34 18 32 1 35 20 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 21 37 1 40 23 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1