@MOLECULE 71587580 31 32 1 SMALL USER_CHARGES @ATOM 1 I1 3.0823 1.8093 -2.0163 I 1 noname -0.0413 2 I2 0.5326 3.6366 3.0493 I 1 noname -0.0413 3 I3 -2.6319 3.6345 -2.0468 I 1 noname -0.0413 4 I4 0.9834 8.3692 -1.9350 I 1 noname -0.0413 5 O1 2.1633 3.6652 0.3557 O.3 1 noname -0.1945 6 O2 -1.5075 6.5363 -2.5276 O.3 1 noname -0.2754 7 O3 -2.0967 -1.9161 1.3275 O.2 1 noname -0.2970 8 N1 -1.2490 -1.4535 -0.6975 N.3 1 noname -0.0895 9 C1 0.7227 -0.1502 1.0069 C.2 1 noname -0.0430 10 C2 0.2135 -1.4990 1.2372 C.3 1 noname 0.0462 11 C3 1.6924 2.4181 0.5686 C.2 1 noname 0.0517 12 C4 1.4803 0.1227 -0.1261 C.2 1 noname -0.0162 13 C5 0.4500 0.8610 1.9208 C.2 1 noname -0.0162 14 C6 1.9651 1.4068 -0.3453 C.2 1 noname 0.0191 15 C7 0.9348 2.1452 1.7016 C.2 1 noname 0.0191 16 C8 1.2590 4.3725 -0.3546 C.2 1 noname 0.0056 17 C9 1.5238 5.6932 -0.6977 C.2 1 noname 0.0131 18 C10 0.0630 3.7801 -0.7429 C.2 1 noname 0.0131 19 C11 -1.1040 -1.6333 0.6225 C.2 1 noname 0.0347 20 C12 -0.8681 4.5083 -1.4742 C.2 1 noname 0.0205 21 C13 0.5928 6.4214 -1.4290 C.2 1 noname 0.0205 22 C14 -0.6032 5.8290 -1.8173 C.2 1 noname 0.0393 23 H1 0.1343 -1.6794 2.3092 H 1 noname 0.0411 24 H2 0.8960 -2.2253 0.7959 H 1 noname 0.0411 25 H3 1.6804 -0.6194 -0.7967 H 1 noname 0.0637 26 H4 -0.1059 0.6608 2.7522 H 1 noname 0.0637 27 H5 2.4015 6.1280 -0.4128 H 1 noname 0.0662 28 H6 -0.1314 2.8109 -0.4911 H 1 noname 0.0662 29 H7 -0.4786 -1.2341 -1.2446 H 1 noname 0.1271 30 H8 -2.1243 -1.5427 -1.1059 H 1 noname 0.1271 31 H9 -2.2870 5.9732 -2.7168 H 1 noname 0.2182 @BOND 1 1 14 1 2 2 15 1 3 3 20 1 4 4 21 1 5 5 11 1 6 5 16 1 7 6 22 1 8 6 31 1 9 7 19 2 10 8 19 1 11 8 29 1 12 8 30 1 13 9 10 1 14 9 12 2 15 9 13 1 16 10 19 1 17 10 23 1 18 10 24 1 19 11 14 2 20 11 15 1 21 12 14 1 22 12 25 1 23 13 15 2 24 13 26 1 25 16 17 2 26 16 18 1 27 17 21 1 28 17 27 1 29 18 20 2 30 18 28 1 31 20 22 1 32 21 22 2 @SUBSTRUCTURE 1 noname 1