@MOLECULE 72941772 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3499 4.9091 -4.0070 O.3 1 noname -0.3655 2 O2 -1.6760 5.4205 -6.3308 O.3 1 noname -0.3690 3 O3 -0.2989 6.5901 -1.7538 O.3 1 noname -0.3930 4 C1 -0.8278 7.0907 -4.9458 C.3 1 noname 0.0241 5 C2 0.1174 5.8667 -4.9702 C.3 1 noname 0.0979 6 C3 -1.9999 6.1141 -5.0898 C.3 1 noname 0.0978 7 C4 -1.7567 5.1558 -3.8854 C.3 1 noname 0.0910 8 C5 -0.2388 5.2793 -6.3463 C.3 1 noname 0.0771 9 C6 -0.6898 8.0120 -3.7018 C.3 1 noname -0.0185 10 C7 1.5673 6.2254 -4.6050 C.3 1 noname -0.0187 11 C8 0.3327 7.5250 -2.6248 C.3 1 noname 0.0547 12 C9 1.6586 6.9359 -3.2201 C.3 1 noname -0.0241 13 C10 -3.3970 6.7587 -5.1227 C.3 1 noname -0.0328 14 C11 -2.5383 3.8427 -3.8547 C.3 1 noname -0.0054 15 C12 -1.9901 2.9693 -2.8080 C.2 1 noname -0.0821 16 C13 -1.3686 1.7785 -3.0285 C.2 1 noname -0.0813 17 C14 -0.8610 1.0119 -1.8789 C.3 1 noname -0.0442 18 C15 -1.1129 1.1537 -4.3343 C.3 1 noname -0.0442 19 H1 -0.7406 7.7121 -5.8489 H 1 noname 0.0364 20 H2 -1.9888 5.6324 -2.9271 H 1 noname 0.0637 21 H3 0.0620 4.2348 -6.4334 H 1 noname 0.0597 22 H4 0.2001 5.8565 -7.1660 H 1 noname 0.0597 23 H5 -1.6663 8.1602 -3.2361 H 1 noname 0.0298 24 H6 -0.3771 8.9996 -4.0525 H 1 noname 0.0298 25 H7 2.1789 5.3164 -4.5965 H 1 noname 0.0298 26 H8 1.9747 6.8858 -5.3716 H 1 noname 0.0298 27 H9 0.5728 8.3642 -1.9761 H 1 noname 0.0600 28 H10 2.0841 6.2448 -2.4846 H 1 noname 0.0294 29 H11 2.3697 7.7564 -3.3230 H 1 noname 0.0294 30 H12 -3.6113 7.2621 -4.1805 H 1 noname 0.0261 31 H13 -4.1670 6.0044 -5.2901 H 1 noname 0.0261 32 H14 -3.4454 7.4917 -5.9288 H 1 noname 0.0261 33 H15 -3.6245 3.9488 -3.6609 H 1 noname 0.0337 34 H16 -2.4382 3.4555 -4.8612 H 1 noname 0.0337 35 H17 0.3691 6.2714 -1.1182 H 1 noname 0.2104 36 H18 -2.0749 3.3007 -1.8414 H 1 noname 0.0576 37 H19 0.1726 1.3086 -1.6873 H 1 noname 0.0276 38 H20 -1.4603 1.1860 -0.9865 H 1 noname 0.0276 39 H21 -0.8971 -0.0630 -2.0786 H 1 noname 0.0276 40 H22 -1.4939 1.6961 -5.1878 H 1 noname 0.0276 41 H23 -1.5162 0.1411 -4.3378 H 1 noname 0.0276 42 H24 -0.0369 1.0047 -4.4241 H 1 noname 0.0276 @BOND 1 1 5 1 2 1 7 1 3 2 6 1 4 2 8 1 5 3 11 1 6 3 35 1 7 4 5 1 8 4 6 1 9 4 9 1 10 4 19 1 11 5 8 1 12 5 10 1 13 6 7 1 14 6 13 1 15 7 14 1 16 7 20 1 17 8 21 1 18 8 22 1 19 9 11 1 20 9 23 1 21 9 24 1 22 10 12 1 23 10 25 1 24 10 26 1 25 11 12 1 26 11 27 1 27 12 28 1 28 12 29 1 29 13 30 1 30 13 31 1 31 13 32 1 32 14 15 1 33 14 33 1 34 14 34 1 35 15 16 2 36 15 36 1 37 16 17 1 38 16 18 1 39 17 37 1 40 17 38 1 41 17 39 1 42 18 40 1 43 18 41 1 44 18 42 1 @SUBSTRUCTURE 1 noname 1