@MOLECULE 71586752 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 0.4592 -7.8447 0.7465 O.3 1 noname -0.2027 2 O2 -0.9706 -7.4840 2.4422 O.2 1 noname -0.2523 3 C1 4.3721 -1.5586 1.9313 C.3 1 noname -0.0206 4 C2 3.6797 -0.3235 1.3144 C.3 1 noname -0.0315 5 C3 3.9225 -0.3875 2.8212 C.3 1 noname -0.0315 6 C4 3.3166 -2.6720 2.0951 C.3 1 noname -0.0234 7 C5 2.1271 -1.6288 2.2904 C.3 1 noname -0.0348 8 C6 2.1761 -0.5610 1.1742 C.3 1 noname -0.0462 9 C7 2.5380 -0.6605 3.4166 C.3 1 noname -0.0462 10 C8 5.8857 -1.7841 1.6484 C.3 1 noname -0.0586 11 C9 3.2844 -3.5308 0.7944 C.3 1 noname -0.0435 12 C10 3.6574 -3.6462 3.2860 C.3 1 noname -0.0588 13 C11 1.9842 -4.3470 0.6520 C.3 1 noname -0.0342 14 C12 1.8331 -5.1137 -0.5719 C.2 1 noname -0.0720 15 C13 0.9381 -6.1024 -0.7670 C.2 1 noname -0.0623 16 C14 0.0266 -6.5967 0.1847 C.3 1 noname 0.0772 17 C15 0.7357 -6.7808 -2.0113 C.3 1 noname -0.0416 18 C16 -0.2372 -8.2975 1.8310 C.2 1 noname 0.1434 19 C17 -0.1150 -9.6827 2.3534 C.3 1 noname 0.0588 20 C18 -0.9356 -10.1690 3.5341 C.2 1 noname -0.0507 21 C19 -0.7796 -11.5482 3.9355 C.2 1 noname -0.0545 22 C20 -1.8606 -9.3579 4.3096 C.2 1 noname -0.0545 23 C21 -1.5037 -12.0562 5.0497 C.2 1 noname -0.0599 24 C22 -2.5686 -9.8932 5.4173 C.2 1 noname -0.0599 25 C23 -2.3938 -11.2440 5.7939 C.2 1 noname -0.0615 26 H1 4.2374 0.3933 0.7046 H 1 noname 0.0311 27 H2 4.6677 0.2542 3.2905 H 1 noname 0.0311 28 H3 1.1245 -2.0522 2.4073 H 1 noname 0.0308 29 H4 1.9323 0.2437 3.3574 H 1 noname 0.0273 30 H5 2.5917 -1.0884 4.4177 H 1 noname 0.0273 31 H6 1.6360 0.3285 1.4983 H 1 noname 0.0273 32 H7 1.9028 -0.9024 0.1757 H 1 noname 0.0273 33 H8 6.2182 -2.6918 2.1521 H 1 noname 0.0236 34 H9 6.0434 -1.8859 0.5746 H 1 noname 0.0236 35 H10 6.4557 -0.9327 2.0202 H 1 noname 0.0236 36 H11 3.4024 -2.8812 -0.0729 H 1 noname 0.0275 37 H12 4.1337 -4.2138 0.7767 H 1 noname 0.0275 38 H13 2.8857 -4.4123 3.3610 H 1 noname 0.0236 39 H14 3.7000 -3.0810 4.2170 H 1 noname 0.0236 40 H15 4.6224 -4.1193 3.1037 H 1 noname 0.0236 41 H16 1.1255 -3.6870 0.7757 H 1 noname 0.0310 42 H17 1.8718 -5.0258 1.4974 H 1 noname 0.0310 43 H18 2.4148 -4.8387 -1.3274 H 1 noname 0.0576 44 H19 -0.9501 -6.7271 -0.2813 H 1 noname 0.0621 45 H20 -0.0435 -5.9135 1.0310 H 1 noname 0.0621 46 H21 0.4337 -6.0614 -2.7725 H 1 noname 0.0277 47 H22 -0.0442 -7.5329 -1.8924 H 1 noname 0.0277 48 H23 1.6636 -7.2646 -2.3164 H 1 noname 0.0277 49 H24 -0.2078 -10.3909 1.5301 H 1 noname 0.0422 50 H25 0.9362 -9.8673 2.5751 H 1 noname 0.0422 51 H26 -0.1531 -12.2319 3.4616 H 1 noname 0.0625 52 H27 -2.0727 -8.3692 4.1390 H 1 noname 0.0625 53 H28 -1.3785 -13.0318 5.3198 H 1 noname 0.0622 54 H29 -3.2078 -9.2989 5.9451 H 1 noname 0.0622 55 H30 -2.9016 -11.6287 6.5905 H 1 noname 0.0622 @BOND 1 1 16 1 2 1 18 1 3 2 18 2 4 3 4 1 5 3 5 1 6 3 6 1 7 3 10 1 8 4 5 1 9 4 8 1 10 4 26 1 11 5 9 1 12 5 27 1 13 6 7 1 14 6 11 1 15 6 12 1 16 7 8 1 17 7 9 1 18 7 28 1 19 8 31 1 20 8 32 1 21 9 29 1 22 9 30 1 23 10 33 1 24 10 34 1 25 10 35 1 26 11 13 1 27 11 36 1 28 11 37 1 29 12 38 1 30 12 39 1 31 12 40 1 32 13 14 1 33 13 41 1 34 13 42 1 35 14 15 2 36 14 43 1 37 15 16 1 38 15 17 1 39 16 44 1 40 16 45 1 41 17 46 1 42 17 47 1 43 17 48 1 44 18 19 1 45 19 20 1 46 19 49 1 47 19 50 1 48 20 21 2 49 20 22 1 50 21 23 1 51 21 51 1 52 22 24 2 53 22 52 1 54 23 25 2 55 23 53 1 56 24 25 1 57 24 54 1 58 25 55 1 @SUBSTRUCTURE 1 noname 1