@MOLECULE 71587579 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 3.5674 1.4346 -0.3401 S.2 1 noname 0.1665 2 O1 8.7536 1.3796 -1.3366 O.3 1 noname -0.2724 3 O2 3.5462 2.9940 0.0420 O.2 1 noname -0.2884 4 O3 6.1127 1.2610 -2.5284 O.3 1 noname -0.3914 5 O4 -3.7603 0.0312 0.4335 O.3 1 noname -0.2756 6 N1 0.8393 1.5837 -0.0623 N.3 1 noname -0.0119 7 N2 1.6024 -0.4600 -0.5582 N.2 1 noname -0.2024 8 N3 6.4022 1.6258 2.0775 N.2 1 noname -0.2601 9 C1 4.5254 0.5452 0.9658 C.3 1 noname 0.0568 10 C2 5.8845 1.0516 0.9293 C.2 1 noname 0.0164 11 C3 6.6530 0.9360 -0.2629 C.2 1 noname 0.0239 12 C4 1.9213 0.8247 -0.3090 C.2 1 noname -0.0049 13 C5 7.9822 1.4495 -0.2309 C.2 1 noname 0.0239 14 C6 -0.2083 0.7556 -0.1227 C.2 1 noname -0.0353 15 C7 0.2728 -0.5369 -0.4368 C.2 1 noname 0.0073 16 C8 8.5060 2.0386 0.9639 C.2 1 noname 0.0083 17 C9 6.1037 0.3184 -1.4664 C.3 1 noname 0.0726 18 C10 7.6901 2.1230 2.1377 C.2 1 noname 0.0006 19 C11 -1.5817 0.9995 0.1631 C.2 1 noname 0.0000 20 C12 -0.5887 -1.6694 -0.4872 C.2 1 noname 0.0002 21 C13 -2.4521 -0.1348 0.1441 C.2 1 noname 0.0148 22 C14 9.8721 2.5535 0.9858 C.3 1 noname 0.0188 23 C15 -1.9656 -1.4426 -0.1752 C.2 1 noname -0.0101 24 C16 9.4771 0.1578 -1.3325 C.3 1 noname 0.0423 25 C17 -3.9604 -0.1306 1.8299 C.3 1 noname 0.0423 26 H1 4.0868 0.7516 1.9421 H 1 noname 0.0417 27 H2 4.4964 -0.5119 0.7019 H 1 noname 0.0417 28 H3 0.8223 2.5360 0.1216 H 1 noname 0.1544 29 H4 5.0801 -0.0034 -1.2748 H 1 noname 0.0616 30 H5 6.7104 -0.5444 -1.7412 H 1 noname 0.0616 31 H6 8.0504 2.5394 2.9963 H 1 noname 0.0843 32 H7 -1.9273 1.9364 0.3710 H 1 noname 0.0670 33 H8 -0.2410 -2.5961 -0.7337 H 1 noname 0.0646 34 H9 9.8554 3.6181 1.2189 H 1 noname 0.0281 35 H10 10.3330 2.4025 0.0096 H 1 noname 0.0281 36 H11 10.4477 2.0243 1.7451 H 1 noname 0.0281 37 H12 -2.6148 -2.2293 -0.1802 H 1 noname 0.0650 38 H13 5.7440 0.8464 -3.3362 H 1 noname 0.2105 39 H14 10.0999 0.1013 -2.2253 H 1 noname 0.0535 40 H15 8.7780 -0.6785 -1.3238 H 1 noname 0.0535 41 H16 10.1088 0.1125 -0.4454 H 1 noname 0.0535 42 H17 -5.0166 0.0034 2.0635 H 1 noname 0.0535 43 H18 -3.6463 -1.1308 2.1285 H 1 noname 0.0535 44 H19 -3.3719 0.6113 2.3697 H 1 noname 0.0535 @BOND 1 1 3 2 2 1 9 1 3 1 12 1 4 2 13 1 5 2 24 1 6 4 17 1 7 4 38 1 8 5 21 1 9 5 25 1 10 6 12 1 11 6 14 1 12 6 28 1 13 7 12 2 14 7 15 1 15 8 10 2 16 8 18 1 17 9 10 1 18 9 26 1 19 9 27 1 20 10 11 1 21 11 13 2 22 11 17 1 23 13 16 1 24 14 15 2 25 14 19 1 26 15 20 1 27 16 18 2 28 16 22 1 29 17 29 1 30 17 30 1 31 18 31 1 32 19 21 2 33 19 32 1 34 20 23 2 35 20 33 1 36 21 23 1 37 22 34 1 38 22 35 1 39 22 36 1 40 23 37 1 41 24 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 @SUBSTRUCTURE 1 noname 1