@MOLECULE 91864424 40 41 1 SMALL USER_CHARGES @ATOM 1 O1 1.3396 2.8258 -1.2760 O.3 1 noname -0.3920 2 O2 -0.6742 -3.3757 1.9548 O.3 1 noname -0.2203 3 O3 -2.8892 -3.4298 1.9560 O.2 1 noname -0.2612 4 C1 0.7350 0.3380 -1.0429 C.3 1 noname 0.0095 5 C2 1.9306 -0.0276 -2.0033 C.3 1 noname -0.0351 6 C3 -0.5149 -0.1534 -1.6079 C.2 1 noname -0.0626 7 C4 0.4497 1.8446 -0.7394 C.3 1 noname 0.0646 8 C5 -0.6522 -1.5869 -1.9084 C.3 1 noname -0.0008 9 C6 1.9395 -1.5711 -2.3018 C.3 1 noname -0.0492 10 C7 0.5489 -2.0764 -2.7948 C.3 1 noname -0.0429 11 C8 -0.9758 2.0715 -1.2865 C.3 1 noname -0.0052 12 C9 -1.4406 0.8091 -1.8056 C.2 1 noname -0.0662 13 C10 1.9171 0.7404 -3.3593 C.3 1 noname -0.0618 14 C11 -0.8474 -2.3624 -0.6898 C.2 1 noname -0.0204 15 C12 -2.7412 0.6790 -2.4527 C.3 1 noname -0.0435 16 C13 -1.8171 -2.2373 0.2529 C.2 1 noname 0.0552 17 C14 -2.8408 -1.2180 0.3022 C.3 1 noname -0.0341 18 C15 -1.8438 -3.0388 1.3701 C.2 1 noname 0.0924 19 H1 0.9077 -0.1612 -0.0745 H 1 noname 0.0378 20 H2 2.8616 0.2089 -1.4826 H 1 noname 0.0307 21 H3 0.4923 2.0164 0.3412 H 1 noname 0.0609 22 H4 -1.5344 -1.7605 -2.5221 H 1 noname 0.0392 23 H5 2.2401 -2.1284 -1.4135 H 1 noname 0.0270 24 H6 2.6887 -1.7973 -3.0682 H 1 noname 0.0270 25 H7 0.3992 -1.7401 -3.8279 H 1 noname 0.0276 26 H8 0.5770 -3.1747 -2.8504 H 1 noname 0.0276 27 H9 -1.6232 2.4450 -0.4888 H 1 noname 0.0339 28 H10 -0.9699 2.8009 -2.1029 H 1 noname 0.0339 29 H11 2.6423 0.2924 -4.0652 H 1 noname 0.0233 30 H12 0.9457 0.6586 -3.8245 H 1 noname 0.0233 31 H13 2.1257 1.8007 -3.2532 H 1 noname 0.0233 32 H14 -0.1896 -3.0912 -0.5299 H 1 noname 0.0587 33 H15 -3.2253 1.6511 -2.5400 H 1 noname 0.0276 34 H16 -3.4164 -0.0004 -1.9464 H 1 noname 0.0276 35 H17 -2.5907 0.3389 -3.4727 H 1 noname 0.0276 36 H18 1.0223 2.9680 -2.1992 H 1 noname 0.2104 37 H19 -3.8236 -1.6877 0.2600 H 1 noname 0.0281 38 H20 -2.7473 -0.6537 1.2300 H 1 noname 0.0281 39 H21 -2.7236 -0.5440 -0.5464 H 1 noname 0.0281 40 H22 -0.6901 -3.7694 2.8537 H 1 noname 0.2216 @BOND 1 7 1 1 2 1 36 1 3 2 18 1 4 2 40 1 5 3 18 2 6 4 5 1 7 4 6 1 8 4 7 1 9 4 19 1 10 5 9 1 11 5 13 1 12 5 20 1 13 6 8 1 14 6 12 2 15 7 11 1 16 7 21 1 17 8 10 1 18 8 14 1 19 8 22 1 20 9 10 1 21 9 23 1 22 9 24 1 23 10 25 1 24 10 26 1 25 11 12 1 26 11 27 1 27 11 28 1 28 12 15 1 29 13 29 1 30 13 30 1 31 13 31 1 32 14 16 2 33 14 32 1 34 15 33 1 35 15 34 1 36 15 35 1 37 16 17 1 38 16 18 1 39 17 37 1 40 17 38 1 41 17 39 1 @SUBSTRUCTURE 1 noname 1