@MOLECULE 91799731 32 32 1 SMALL USER_CHARGES @ATOM 1 O1 4.1928 -0.7940 0.0112 O.3 1 noname -0.3783 2 C1 1.7100 -1.1589 -0.0964 C.3 1 noname -0.0089 3 C2 3.0055 -0.5524 -0.8274 C.3 1 noname 0.0655 4 C3 1.4899 -0.6220 1.3748 C.3 1 noname -0.0437 5 C4 0.3418 -1.0264 -0.8604 C.3 1 noname -0.0292 6 C5 0.8989 0.8309 1.4587 C.3 1 noname -0.0319 7 C6 0.0522 1.1770 0.2855 C.2 1 noname -0.0800 8 C7 -0.2082 0.3253 -0.7492 C.2 1 noname -0.0824 9 C8 3.2583 -1.0590 -2.2890 C.3 1 noname -0.0358 10 C9 2.9621 0.9854 -1.0609 C.3 1 noname -0.0358 11 C10 -0.4275 2.5369 0.1841 C.3 1 noname -0.0439 12 C11 4.7127 -2.1139 0.3088 C.3 1 noname 0.0363 13 H1 1.8410 -2.2508 -0.0026 H 1 noname 0.0335 14 H2 0.7741 -1.2712 1.8900 H 1 noname 0.0274 15 H3 2.4235 -0.6990 1.9536 H 1 noname 0.0274 16 H4 -0.3807 -1.7874 -0.5154 H 1 noname 0.0313 17 H5 0.4594 -1.2750 -1.9159 H 1 noname 0.0313 18 H6 0.3429 0.9546 2.3923 H 1 noname 0.0312 19 H7 1.7456 1.5332 1.5746 H 1 noname 0.0312 20 H8 -0.7484 0.6032 -1.5508 H 1 noname 0.0575 21 H9 2.4175 -0.8643 -2.9683 H 1 noname 0.0259 22 H10 2.1176 1.3084 -1.6587 H 1 noname 0.0259 23 H11 3.0019 1.5807 -0.1557 H 1 noname 0.0259 24 H12 3.8746 1.2380 -1.6010 H 1 noname 0.0259 25 H13 3.4712 -2.1279 -2.2714 H 1 noname 0.0259 26 H14 4.1461 -0.5569 -2.6736 H 1 noname 0.0259 27 H15 -1.0358 2.7736 1.0571 H 1 noname 0.0276 28 H16 -1.0299 2.6433 -0.7181 H 1 noname 0.0276 29 H17 0.4213 3.2190 0.1369 H 1 noname 0.0276 30 H18 5.5925 -2.0227 0.9458 H 1 noname 0.0529 31 H19 3.9498 -2.6972 0.8244 H 1 noname 0.0529 32 H20 4.9868 -2.6143 -0.6199 H 1 noname 0.0529 @BOND 1 1 3 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 5 1 6 2 13 1 7 3 9 1 8 3 10 1 9 4 6 1 10 4 14 1 11 4 15 1 12 5 8 1 13 5 16 1 14 5 17 1 15 6 7 1 16 6 18 1 17 6 19 1 18 7 8 2 19 7 11 1 20 8 20 1 21 9 21 1 22 9 25 1 23 9 26 1 24 10 22 1 25 10 23 1 26 10 24 1 27 11 27 1 28 11 28 1 29 11 29 1 30 12 30 1 31 12 31 1 32 12 32 1 @SUBSTRUCTURE 1 noname 1