@MOLECULE 71316575 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6608 -1.0207 0.6114 O.2 1 noname -0.2923 2 N1 1.3433 -2.8736 -0.2194 N.3 1 noname -0.3104 3 C1 0.1679 -2.3359 0.4794 C.3 1 noname 0.0678 4 C2 -0.6503 -0.7409 -1.4699 C.2 1 noname -0.0269 5 C3 -0.7290 -1.3393 -0.1574 C.2 1 noname 0.0983 6 C4 -0.5356 0.4787 -4.0762 C.2 1 noname -0.0358 7 C5 -0.6669 -3.4909 1.0363 C.3 1 noname -0.0423 8 C6 -0.4344 1.0831 -5.4346 C.3 1 noname 0.0065 9 C7 0.3742 -1.0435 -2.4101 C.2 1 noname -0.0189 10 C8 -1.6336 0.2127 -1.8905 C.2 1 noname -0.0189 11 C9 0.4503 -0.4625 -3.6841 C.2 1 noname -0.0518 12 C10 -1.5769 0.8131 -3.1739 C.2 1 noname -0.0518 13 C11 0.4076 2.3587 -5.3639 C.3 1 noname -0.0613 14 C12 2.0315 -3.8282 0.6481 C.3 1 noname -0.0157 15 H1 0.5167 -1.8586 1.3951 H 1 noname 0.0547 16 H2 -1.5388 -3.0920 1.5547 H 1 noname 0.0251 17 H3 -0.9929 -4.1317 0.2170 H 1 noname 0.0251 18 H4 -0.0636 -4.0718 1.7340 H 1 noname 0.0251 19 H5 -1.4323 1.3263 -5.7994 H 1 noname 0.0313 20 H6 0.0378 0.3733 -6.1138 H 1 noname 0.0313 21 H7 1.1204 -1.7018 -2.2214 H 1 noname 0.0630 22 H8 -2.4198 0.4923 -1.2634 H 1 noname 0.0630 23 H9 1.9785 -2.1087 -0.4557 H 1 noname 0.1226 24 H10 1.2231 -0.7385 -4.2984 H 1 noname 0.0625 25 H11 -2.3185 1.4973 -3.4213 H 1 noname 0.0625 26 H12 0.4816 2.8007 -6.3575 H 1 noname 0.0234 27 H13 -0.0646 3.0685 -4.6847 H 1 noname 0.0234 28 H14 1.4055 2.1155 -4.9991 H 1 noname 0.0234 29 H15 2.9034 -4.2271 0.1297 H 1 noname 0.0391 30 H16 1.3539 -4.6440 0.9002 H 1 noname 0.0391 31 H17 2.3501 -3.3253 1.5611 H 1 noname 0.0391 @BOND 1 1 5 2 2 2 3 1 3 2 14 1 4 2 23 1 5 3 5 1 6 3 7 1 7 3 15 1 8 4 5 1 9 4 9 2 10 4 10 1 11 6 8 1 12 6 11 2 13 6 12 1 14 7 16 1 15 7 17 1 16 7 18 1 17 8 13 1 18 8 19 1 19 8 20 1 20 9 11 1 21 9 21 1 22 10 12 2 23 10 22 1 24 11 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @SUBSTRUCTURE 1 noname 1