@MOLECULE 111673 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8703 1.5798 0.8847 O.3 1 noname -0.3496 2 C1 -0.5696 -0.3703 0.1088 C.3 1 noname 0.1705 3 C2 0.5882 2.3363 0.8786 C.3 1 noname 0.0523 4 O2 0.7755 -0.5213 -1.5496 O.3 1 noname -0.3496 5 C3 -2.0979 -0.6128 -0.6708 C.3 1 noname 0.0147 6 C4 -0.6036 -1.4630 1.0887 C.3 1 noname 0.0147 7 C5 1.8847 1.8138 -0.1399 C.3 1 noname -0.0057 8 C6 1.9763 0.5709 -1.3238 C.3 1 noname 0.0523 9 C7 -1.8051 0.4877 -1.6349 C.3 1 noname 0.0096 10 C8 0.1988 -0.3109 0.5574 C.3 1 noname 0.0096 11 N1 -0.5762 1.2183 -1.2807 N.3 1 noname -0.0898 12 C9 -0.5030 2.5031 -2.0218 C.2 1 noname 0.0559 13 N2 0.0844 3.6233 -1.4921 N.2 1 noname -0.2414 14 C10 -1.1354 2.7880 -3.3190 C.2 1 noname 0.0211 15 C11 0.0633 4.8920 -1.9976 C.2 1 noname 0.0406 16 C12 -1.6788 1.9299 -4.1190 C.1 1 noname -0.0116 17 C13 -1.2350 4.1034 -3.8212 C.2 1 noname 0.0305 18 N3 -0.6345 5.1146 -3.1461 N.2 1 noname -0.2628 19 C14 -2.1750 1.0181 -4.7125 C.1 1 noname -0.0264 20 C15 -1.9746 4.3717 -5.0510 C.3 1 noname 0.0410 21 C16 -2.6813 -0.0510 -5.2244 C.2 1 noname -0.0258 22 C17 -1.8344 -0.9940 -5.8745 C.2 1 noname 0.0130 23 C18 -4.1018 -0.2581 -5.2328 C.2 1 noname -0.0243 24 N4 -2.4522 -2.0258 -6.5420 N.2 1 noname -0.2633 25 C19 -4.7125 -1.3409 -5.9338 C.2 1 noname -0.0315 26 C20 -3.8202 -2.2153 -6.6005 C.2 1 noname 0.0173 27 N5 -4.3115 -3.2462 -7.3016 N.3 1 noname -0.1209 28 H1 0.3394 3.3397 0.5331 H 1 noname 0.0568 29 H2 0.9449 2.1833 1.8972 H 1 noname 0.0568 30 H3 -2.1364 -1.5566 -1.2147 H 1 noname 0.0335 31 H4 -2.9337 -0.3138 -0.0382 H 1 noname 0.0335 32 H5 -1.1748 -1.3202 2.0061 H 1 noname 0.0335 33 H6 -0.3544 -2.4696 0.7530 H 1 noname 0.0335 34 H7 2.0744 2.7037 -0.7400 H 1 noname 0.0313 35 H8 2.6241 1.4794 0.5879 H 1 noname 0.0313 36 H9 2.8146 -0.0531 -1.0140 H 1 noname 0.0568 37 H10 2.0099 1.0933 -2.2798 H 1 noname 0.0568 38 H11 -1.6060 0.0124 -2.5954 H 1 noname 0.0437 39 H12 -2.6195 1.2061 -1.5408 H 1 noname 0.0437 40 H13 0.2171 0.1606 1.5400 H 1 noname 0.0437 41 H14 1.0059 -0.9798 0.2587 H 1 noname 0.0437 42 H15 0.5894 5.7053 -1.4976 H 1 noname 0.1062 43 H16 -2.2560 3.4284 -5.5189 H 1 noname 0.0296 44 H17 -2.8727 4.9436 -4.8175 H 1 noname 0.0296 45 H18 -1.3474 4.9436 -5.7349 H 1 noname 0.0296 46 H19 -0.7465 -0.9281 -5.8617 H 1 noname 0.0853 47 H20 -4.7418 0.4340 -4.6855 H 1 noname 0.0637 48 H21 -5.7919 -1.4907 -5.9584 H 1 noname 0.0656 49 H22 -5.2862 -3.2585 -7.5658 H 1 noname 0.1257 50 H23 -3.7070 -4.0110 -7.5658 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 8 1 11 9 11 1 12 10 11 1 13 11 12 1 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 2 19 15 18 2 20 16 19 3 21 17 20 1 22 17 18 1 23 19 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 3 28 1 32 3 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 15 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 23 47 1 51 25 48 1 52 27 49 1 53 27 50 1 @SUBSTRUCTURE 1 noname 1