@MOLECULE 76968847 42 42 1 SMALL USER_CHARGES @ATOM 1 O1 1.5592 4.4766 3.1767 O.2 1 noname -0.2709 2 O2 4.7130 6.7995 -0.2221 O.3 1 noname -0.2148 3 O3 6.3655 0.8652 1.1314 O.3 1 noname -0.2148 4 O4 5.0381 4.6615 -0.8510 O.2 1 noname -0.2507 5 O5 4.1147 0.9453 1.1248 O.2 1 noname -0.2507 6 N1 3.8532 3.5212 1.1490 N.3 1 noname -0.2757 7 N2 0.6183 2.8424 1.9659 N.3 1 noname -0.1379 8 C1 0.4183 -1.8785 -1.2046 C.3 1 noname 0.0089 9 C2 0.4172 -0.6563 -0.3991 C.2 1 noname -0.0562 10 C3 3.1524 3.0307 2.3379 C.3 1 noname 0.0737 11 C4 0.4995 1.7356 1.1618 C.2 1 noname -0.0295 12 C5 1.1434 -2.9903 -0.4435 C.3 1 noname -0.0587 13 C6 -1.0238 -2.3075 -1.4826 C.3 1 noname -0.0587 14 C7 1.4727 0.2625 -0.5283 C.2 1 noname -0.0559 15 C8 -0.6351 -0.3541 0.4884 C.2 1 noname -0.0559 16 C9 1.4527 1.4899 0.1572 C.2 1 noname -0.0371 17 C10 -0.5816 0.8138 1.2696 C.2 1 noname -0.0371 18 C11 5.2249 3.0155 1.1486 C.3 1 noname 0.0857 19 C12 3.8727 4.9830 1.1633 C.3 1 noname 0.0857 20 C13 1.7483 3.4716 2.4602 C.2 1 noname 0.1361 21 C14 5.2055 1.5557 1.1343 C.2 1 noname 0.1422 22 C15 4.5713 5.4720 -0.0218 C.2 1 noname 0.1422 23 H1 0.9300 -1.6911 -2.1486 H 1 noname 0.0346 24 H2 3.1947 1.9418 2.3611 H 1 noname 0.0527 25 H3 3.7055 3.4645 3.1710 H 1 noname 0.0527 26 H4 -1.0229 -3.2176 -2.0824 H 1 noname 0.0236 27 H5 1.1442 -3.9004 -1.0433 H 1 noname 0.0236 28 H6 0.6317 -3.1777 0.5005 H 1 noname 0.0236 29 H7 2.1707 -2.6847 -0.2454 H 1 noname 0.0236 30 H8 -1.5355 -2.4949 -0.5386 H 1 noname 0.0236 31 H9 -1.5403 -1.5155 -2.0248 H 1 noname 0.0236 32 H10 2.2707 0.0688 -1.1302 H 1 noname 0.0626 33 H11 -1.4330 -0.9857 0.5749 H 1 noname 0.0626 34 H12 2.8500 5.3601 1.1636 H 1 noname 0.0539 35 H13 4.3885 5.3308 2.0584 H 1 noname 0.0539 36 H14 5.7465 3.3806 0.2638 H 1 noname 0.0539 37 H15 5.7407 3.3633 2.0436 H 1 noname 0.0539 38 H16 2.1376 2.1947 -0.0831 H 1 noname 0.0639 39 H17 -1.3472 0.9870 1.9064 H 1 noname 0.0639 40 H18 -0.2103 3.2281 2.2686 H 1 noname 0.1371 41 H19 5.4928 7.1414 -0.7074 H 1 noname 0.2213 42 H20 6.4119 -0.0129 0.6986 H 1 noname 0.2213 @BOND 1 1 20 2 2 2 22 1 3 2 41 1 4 3 21 1 5 3 42 1 6 4 22 2 7 5 21 2 8 6 10 1 9 6 18 1 10 6 19 1 11 7 11 1 12 7 20 1 13 7 40 1 14 8 9 1 15 8 12 1 16 8 13 1 17 8 23 1 18 9 14 2 19 9 15 1 20 10 20 1 21 10 24 1 22 10 25 1 23 11 16 2 24 11 17 1 25 12 27 1 26 12 28 1 27 12 29 1 28 13 26 1 29 13 30 1 30 13 31 1 31 14 16 1 32 14 32 1 33 15 17 2 34 15 33 1 35 16 38 1 36 17 39 1 37 18 21 1 38 18 36 1 39 18 37 1 40 19 22 1 41 19 34 1 42 19 35 1 @SUBSTRUCTURE 1 noname 1