@MOLECULE 91697547 47 46 1 SMALL USER_CHARGES @ATOM 1 O1 -6.0361 9.1615 -1.6279 O.3 1 noname -0.2096 2 O2 -6.4658 7.7556 -3.3342 O.2 1 noname -0.2545 3 C1 -2.8905 5.6781 -3.1186 C.3 1 noname -0.0493 4 C2 -4.2447 6.3666 -3.3001 C.3 1 noname -0.0436 5 C3 -2.7426 4.5623 -4.1550 C.3 1 noname -0.0350 6 C4 -4.3925 7.4824 -2.2637 C.3 1 noname 0.0337 7 C5 -1.4769 3.9188 -3.9853 C.2 1 noname -0.0870 8 C6 -1.4236 2.6192 -3.7075 C.2 1 noname -0.0859 9 C7 -2.6319 1.8655 -3.5783 C.3 1 noname -0.0169 10 C8 -5.6847 8.1394 -2.4369 C.2 1 noname 0.1390 11 C9 -7.3327 0.6444 -2.9934 C.3 1 noname -0.0353 12 C10 -7.8830 2.0133 -2.5883 C.3 1 noname -0.0527 13 C11 -4.6554 0.0197 -3.2379 C.3 1 noname -0.0169 14 C12 -2.3145 0.5034 -3.2803 C.2 1 noname -0.0844 15 C13 -6.6293 0.0679 -1.8899 C.2 1 noname -0.0870 16 C14 -3.2896 -0.3861 -3.1163 C.2 1 noname -0.0844 17 C15 -5.3392 -0.2332 -2.0077 C.2 1 noname -0.0859 18 C16 -8.6356 2.6302 -3.7690 C.3 1 noname -0.0651 19 C17 -6.8941 10.1854 -2.1094 C.3 1 noname 0.0453 20 H1 -2.8301 5.2535 -2.1165 H 1 noname 0.0270 21 H2 -2.0913 6.4071 -3.2530 H 1 noname 0.0270 22 H3 -5.0438 5.6376 -3.1656 H 1 noname 0.0272 23 H4 -4.3050 6.7912 -4.3022 H 1 noname 0.0272 24 H5 -3.5418 3.8334 -4.0205 H 1 noname 0.0309 25 H6 -2.8029 4.9869 -5.1571 H 1 noname 0.0309 26 H7 -4.3322 7.0578 -1.2616 H 1 noname 0.0372 27 H8 -3.5933 8.2113 -2.3981 H 1 noname 0.0372 28 H9 -0.6404 4.4406 -4.0747 H 1 noname 0.0572 29 H10 -0.5473 2.1737 -3.5900 H 1 noname 0.0575 30 H11 -3.2359 2.2825 -2.7725 H 1 noname 0.0353 31 H12 -3.1909 1.9122 -4.5129 H 1 noname 0.0353 32 H13 -8.1572 -0.0084 -3.2798 H 1 noname 0.0309 33 H14 -6.6521 0.7615 -3.8368 H 1 noname 0.0309 34 H15 -8.5635 1.8962 -1.7449 H 1 noname 0.0267 35 H16 -7.0585 2.6662 -2.3019 H 1 noname 0.0267 36 H17 -5.1316 -0.5434 -4.0407 H 1 noname 0.0353 37 H18 -4.6992 1.0847 -3.4657 H 1 noname 0.0353 38 H19 -1.3690 0.2225 -3.1961 H 1 noname 0.0575 39 H20 -7.1027 -0.1072 -1.0382 H 1 noname 0.0572 40 H21 -3.0699 -1.3291 -2.9100 H 1 noname 0.0575 41 H22 -4.8523 -0.6323 -1.2437 H 1 noname 0.0575 42 H23 -9.0277 3.6054 -3.4804 H 1 noname 0.0230 43 H24 -9.4601 1.9774 -4.0553 H 1 noname 0.0230 44 H25 -7.9551 2.7473 -4.6124 H 1 noname 0.0230 45 H26 -7.0640 10.9179 -1.3204 H 1 noname 0.0536 46 H27 -7.8463 9.7493 -2.4115 H 1 noname 0.0536 47 H28 -6.4306 10.6749 -2.9660 H 1 noname 0.0536 @BOND 1 1 10 1 2 1 19 1 3 2 10 2 4 3 4 1 5 3 5 1 6 3 20 1 7 3 21 1 8 4 6 1 9 4 22 1 10 4 23 1 11 5 7 1 12 5 24 1 13 5 25 1 14 6 10 1 15 6 26 1 16 6 27 1 17 7 8 2 18 7 28 1 19 8 9 1 20 8 29 1 21 9 14 1 22 9 30 1 23 9 31 1 24 11 12 1 25 11 15 1 26 11 32 1 27 11 33 1 28 12 18 1 29 12 34 1 30 12 35 1 31 13 16 1 32 13 17 1 33 13 36 1 34 13 37 1 35 14 16 2 36 14 38 1 37 15 17 2 38 15 39 1 39 16 40 1 40 17 41 1 41 18 42 1 42 18 43 1 43 18 44 1 44 19 45 1 45 19 46 1 46 19 47 1 @SUBSTRUCTURE 1 noname 1