@MOLECULE 125431 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 2.7702 0.5141 -2.5451 O.2 1 noname -0.2854 2 C1 3.1990 -0.0518 -1.5164 C.2 1 noname 0.1295 3 C2 2.4214 -0.0828 -0.3647 C.2 1 noname 0.0434 4 C3 4.5168 -0.6804 -1.5245 C.3 1 noname 0.0007 5 N1 1.0591 -0.0848 -0.4361 N.2 1 noname -0.1857 6 C4 3.0148 -0.1130 0.9099 C.2 1 noname 0.0630 7 C5 0.1869 -0.0391 0.6272 C.2 1 noname 0.0632 8 N2 2.1858 -0.0618 1.9944 N.2 1 noname -0.2236 9 C6 0.8213 0.0295 1.9177 C.2 1 noname 0.0900 10 C7 -1.2244 0.0543 0.4183 C.2 1 noname 0.0378 11 N3 0.1742 0.4661 3.0358 N.3 1 noname 0.0196 12 N4 -1.6854 0.5956 -0.7706 N.2 1 noname -0.2484 13 C8 -2.1468 -0.4032 1.4096 C.2 1 noname 0.0043 14 C9 0.4282 1.6814 3.6328 C.2 1 noname -0.0101 15 C10 -3.0148 0.7084 -1.0830 C.2 1 noname 0.0581 16 C11 -3.5190 -0.2800 1.0858 C.2 1 noname 0.0428 17 C12 -0.2690 2.0511 4.8094 C.2 1 noname 0.0081 18 C13 1.4021 2.6078 3.1161 C.2 1 noname -0.0261 19 N5 -3.8881 0.2523 -0.1247 N.2 1 noname -0.2430 20 C14 -3.4727 1.2749 -2.3483 C.3 1 noname 0.0672 21 N6 -4.4544 -0.6814 1.9573 N.3 1 noname -0.1157 22 N7 0.0583 3.2431 5.4209 N.2 1 noname -0.2276 23 C15 1.7330 3.8246 3.7550 C.2 1 noname 0.0028 24 C16 1.0250 4.1157 4.9467 C.2 1 noname 0.0331 25 O2 1.2936 5.2513 5.6254 O.3 1 noname -0.2487 26 C17 2.3199 5.0036 6.5750 C.3 1 noname 0.0440 27 H1 4.8499 -0.8393 -0.4989 H 1 noname 0.0314 28 H2 4.4590 -1.6389 -2.0404 H 1 noname 0.0314 29 H3 5.2253 -0.0323 -2.0404 H 1 noname 0.0314 30 H4 4.0934 -0.1747 1.0541 H 1 noname 0.0864 31 H5 -0.5258 -0.1390 3.4408 H 1 noname 0.1358 32 H6 -1.8214 -0.8235 2.3612 H 1 noname 0.0679 33 H7 -1.0499 1.4244 5.2402 H 1 noname 0.0857 34 H8 1.9198 2.3741 2.1858 H 1 noname 0.0641 35 H9 -3.7223 0.4688 -3.0381 H 1 noname 0.0312 36 H10 -4.3557 1.8895 -2.1729 H 1 noname 0.0312 37 H11 -2.6819 1.8895 -2.7785 H 1 noname 0.0312 38 H12 -5.1518 -0.0288 2.2858 H 1 noname 0.1257 39 H13 -4.4620 -1.6365 2.2858 H 1 noname 0.1257 40 H14 2.4894 4.4985 3.3526 H 1 noname 0.0667 41 H15 1.9145 5.1015 7.5821 H 1 noname 0.0535 42 H16 2.7077 3.9945 6.4360 H 1 noname 0.0535 43 H17 3.1254 5.7248 6.4360 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 7 10 1 10 8 9 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 2 17 14 17 2 18 14 18 1 19 15 19 2 20 15 20 1 21 16 21 1 22 16 19 1 23 17 22 1 24 18 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 25 26 1 29 4 27 1 30 4 28 1 31 4 29 1 32 6 30 1 33 11 31 1 34 13 32 1 35 17 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 23 40 1 43 26 41 1 44 26 42 1 45 26 43 1 @SUBSTRUCTURE 1 noname 1