@MOLECULE 118796475 33 34 1 SMALL USER_CHARGES @ATOM 1 O1 0.0621 1.6091 -0.9753 O.3 1 noname -0.3803 2 O2 1.3762 2.9225 4.2019 O.3 1 noname -0.2764 3 N1 3.9412 -2.3858 0.6424 N.3 1 noname -0.3090 4 C1 1.7896 -1.2301 0.5764 C.3 1 noname 0.0288 5 C2 1.1360 0.0234 0.2115 C.2 1 noname 0.0050 6 C3 3.2867 -1.1306 0.2770 C.3 1 noname 0.0017 7 C4 0.9395 1.1312 1.0218 C.2 1 noname 0.0137 8 C5 0.2788 2.1144 0.2575 C.2 1 noname 0.0247 9 C6 0.5797 0.3542 -1.0255 C.2 1 noname 0.0299 10 C7 1.3363 1.3662 2.3668 C.2 1 noname 0.0027 11 C8 0.0011 3.4100 0.7773 C.2 1 noname 0.0054 12 C9 1.0402 2.6559 2.9219 C.2 1 noname 0.0113 13 C10 5.3718 -2.2908 0.3563 C.3 1 noname -0.0136 14 C11 3.7453 -2.6403 2.0687 C.3 1 noname -0.0136 15 C12 0.3912 3.6672 2.1349 C.2 1 noname -0.0080 16 C13 0.3004 2.5668 5.0577 C.3 1 noname 0.0423 17 H1 1.3570 -2.0470 -0.0012 H 1 noname 0.0330 18 H2 1.6435 -1.4198 1.6398 H 1 noname 0.0330 19 H3 3.4327 -0.9409 -0.7864 H 1 noname 0.0433 20 H4 3.7193 -0.3137 0.8546 H 1 noname 0.0433 21 H5 0.5643 -0.2547 -1.8437 H 1 noname 0.0904 22 H6 1.8114 0.6484 2.9140 H 1 noname 0.0657 23 H7 -0.4551 4.1245 0.2101 H 1 noname 0.0651 24 H8 4.2333 -3.5761 2.3412 H 1 noname 0.0394 25 H9 2.6788 -2.7112 2.2820 H 1 noname 0.0394 26 H10 5.8598 -3.2266 0.6288 H 1 noname 0.0394 27 H11 5.5178 -2.1010 -0.7070 H 1 noname 0.0394 28 H12 5.8044 -1.4739 0.9340 H 1 noname 0.0394 29 H13 4.1779 -1.8234 2.6463 H 1 noname 0.0394 30 H14 0.2048 4.5816 2.5466 H 1 noname 0.0651 31 H15 0.5717 2.7821 6.0912 H 1 noname 0.0535 32 H16 -0.5848 3.1423 4.7871 H 1 noname 0.0535 33 H17 0.0884 1.5028 4.9518 H 1 noname 0.0535 @BOND 1 1 8 1 2 1 9 1 3 2 12 1 4 2 16 1 5 3 6 1 6 3 13 1 7 3 14 1 8 4 5 1 9 4 6 1 10 4 17 1 11 4 18 1 12 5 7 1 13 5 9 2 14 6 19 1 15 6 20 1 16 7 8 2 17 7 10 1 18 8 11 1 19 9 21 1 20 10 12 2 21 10 22 1 22 11 15 2 23 11 23 1 24 12 15 1 25 13 26 1 26 13 27 1 27 13 28 1 28 14 24 1 29 14 25 1 30 14 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 @SUBSTRUCTURE 1 noname 1