@MOLECULE 90472176 45 46 1 SMALL USER_CHARGES @ATOM 1 C1 1.3641 1.5199 -0.2900 C.3 1 noname -0.0288 2 C2 1.4439 -0.0108 -0.1282 C.3 1 noname -0.0288 3 C3 0.8720 0.9246 2.0333 C.3 1 noname -0.0257 4 C4 1.6377 -0.2465 1.4037 C.3 1 noname -0.0142 5 C5 1.1157 2.1202 1.1028 C.3 1 noname -0.0331 6 C6 0.1926 -0.7423 -0.7209 C.3 1 noname -0.0456 7 C7 1.1549 -1.5513 1.8798 C.2 1 noname -0.0772 8 C8 2.6912 2.0443 -0.8420 C.3 1 noname -0.0593 9 C9 0.2258 1.8403 -1.2609 C.3 1 noname -0.0593 10 C10 1.4515 1.2282 3.4163 C.3 1 noname -0.0591 11 C11 -0.6223 0.5960 2.0414 C.3 1 noname -0.0591 12 C12 -0.0869 3.0757 1.0049 C.3 1 noname -0.0615 13 C13 0.1928 -2.2337 -0.3209 C.3 1 noname -0.0314 14 C14 0.5048 -2.4268 1.0856 C.2 1 noname -0.0739 15 C15 0.0843 -3.6568 1.6817 C.3 1 noname -0.0141 16 C16 -1.2318 -3.5007 2.2189 C.2 1 noname -0.0928 17 C17 -1.8282 -4.5233 2.8250 C.2 1 noname -0.0975 18 H1 2.3278 -0.3747 -0.6676 H 1 noname 0.0314 19 H2 2.6922 -0.1244 1.6467 H 1 noname 0.0354 20 H3 1.9930 2.6815 1.4460 H 1 noname 0.0311 21 H4 -0.7155 -0.2668 -0.3503 H 1 noname 0.0273 22 H5 0.1556 -0.6313 -1.8046 H 1 noname 0.0273 23 H6 1.3141 -1.7983 2.8252 H 1 noname 0.0578 24 H7 0.1515 2.9200 -1.3900 H 1 noname 0.0236 25 H8 -0.7124 1.4569 -0.8599 H 1 noname 0.0236 26 H9 0.4275 1.3721 -2.2243 H 1 noname 0.0236 27 H10 2.6348 3.1268 -0.9564 H 1 noname 0.0236 28 H11 2.8878 1.5863 -1.8114 H 1 noname 0.0236 29 H12 3.4964 1.7934 -0.1515 H 1 noname 0.0236 30 H13 -1.1739 1.4236 2.4874 H 1 noname 0.0236 31 H14 -0.9656 0.4399 1.0187 H 1 noname 0.0236 32 H15 -0.7921 -0.3096 2.6238 H 1 noname 0.0236 33 H16 0.9075 2.0602 3.8636 H 1 noname 0.0236 34 H17 1.3556 0.3478 4.0517 H 1 noname 0.0236 35 H18 2.5044 1.4930 3.3189 H 1 noname 0.0236 36 H19 -0.2827 3.5147 1.9832 H 1 noname 0.0233 37 H20 -0.9650 2.5218 0.6729 H 1 noname 0.0233 38 H21 0.1353 3.8673 0.2893 H 1 noname 0.0233 39 H22 -0.7824 -2.6687 -0.5398 H 1 noname 0.0312 40 H23 0.9268 -2.8044 -0.8898 H 1 noname 0.0312 41 H24 0.0776 -4.4429 0.9266 H 1 noname 0.0355 42 H25 0.7735 -3.9272 2.4816 H 1 noname 0.0355 43 H26 -1.6989 -2.6314 2.1397 H 1 noname 0.0573 44 H27 -1.3611 -5.3926 2.9043 H 1 noname 0.0534 45 H28 -2.7393 -4.4152 3.1970 H 1 noname 0.0534 @BOND 1 1 2 1 2 1 5 1 3 1 8 1 4 1 9 1 5 2 4 1 6 2 6 1 7 2 18 1 8 3 4 1 9 3 5 1 10 3 10 1 11 3 11 1 12 4 7 1 13 4 19 1 14 5 12 1 15 5 20 1 16 6 13 1 17 6 21 1 18 6 22 1 19 7 14 2 20 7 23 1 21 8 27 1 22 8 28 1 23 8 29 1 24 9 24 1 25 9 25 1 26 9 26 1 27 10 33 1 28 10 34 1 29 10 35 1 30 11 30 1 31 11 31 1 32 11 32 1 33 12 36 1 34 12 37 1 35 12 38 1 36 13 14 1 37 13 39 1 38 13 40 1 39 14 15 1 40 15 16 1 41 15 41 1 42 15 42 1 43 16 17 2 44 16 43 1 45 17 44 1 46 17 45 1 @SUBSTRUCTURE 1 noname 1