@MOLECULE DB00977 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 1.3047 1.7807 4.0810 O.3 1 noname -0.2870 2 C1 0.5865 1.5304 2.9657 C.2 1 noname -0.0099 3 C2 0.2083 0.1958 2.6655 C.2 1 noname -0.0371 4 C3 0.2219 2.6108 2.1114 C.2 1 noname -0.0413 5 C4 -0.5492 -0.0272 1.4810 C.2 1 noname -0.0488 6 C5 -0.5034 2.3832 0.9063 C.2 1 noname -0.0542 7 C6 -0.8732 1.0410 0.5551 C.2 1 noname -0.0709 8 C7 -1.0779 -1.4008 1.3572 C.3 1 noname 0.0081 9 C8 -1.6955 0.7395 -0.6776 C.3 1 noname 0.0128 10 C9 -1.2719 -1.8623 -0.0988 C.3 1 noname -0.0455 11 C10 -1.6777 -0.7759 -1.1285 C.3 1 noname -0.0307 12 C11 -1.5457 1.5804 -2.0005 C.3 1 noname -0.0454 13 C12 -3.0257 -1.0124 -1.8785 C.3 1 noname -0.0287 14 C13 -2.7911 1.3729 -2.9305 C.3 1 noname -0.0433 15 C14 -3.0667 -0.1455 -3.1550 C.3 1 noname 0.0109 16 C15 -3.3147 -2.3728 -2.5143 C.3 1 noname -0.0458 17 C16 -4.4500 -0.5297 -3.6716 C.3 1 noname 0.1305 18 C17 -1.9774 -0.7382 -4.0510 C.3 1 noname -0.0556 19 C18 -4.4620 -2.0575 -3.4838 C.3 1 noname -0.0118 20 O2 -4.5409 -0.2221 -5.0549 O.3 1 noname -0.3769 21 C19 -5.4095 0.0472 -2.8960 C.1 1 noname -0.0869 22 C20 -6.2507 0.5529 -2.2160 C.1 1 noname -0.1011 23 H1 1.5659 0.9506 4.4865 H 1 noname 0.2181 24 H2 0.4894 -0.6284 3.3212 H 1 noname 0.0653 25 H3 0.5025 3.6281 2.3841 H 1 noname 0.0650 26 H4 -0.7710 3.2221 0.2637 H 1 noname 0.0626 27 H5 -0.3074 -2.0406 1.7874 H 1 noname 0.0316 28 H6 -2.0698 -1.3640 1.8076 H 1 noname 0.0316 29 H7 -2.6037 1.0816 -0.1813 H 1 noname 0.0355 30 H8 -0.2895 -2.2100 -0.4185 H 1 noname 0.0273 31 H9 -2.1116 -2.5565 -0.0659 H 1 noname 0.0273 32 H10 -0.8212 -0.9477 -1.7803 H 1 noname 0.0312 33 H11 -1.5522 2.6296 -1.7052 H 1 noname 0.0273 34 H12 -0.6891 1.1700 -2.5352 H 1 noname 0.0273 35 H13 -3.7341 -0.8334 -1.0697 H 1 noname 0.0313 36 H14 -3.6523 1.7654 -2.3899 H 1 noname 0.0274 37 H15 -2.5247 1.7845 -3.9041 H 1 noname 0.0274 38 H16 -2.4435 -2.6653 -3.1004 H 1 noname 0.0271 39 H17 -3.6968 -3.0357 -1.7379 H 1 noname 0.0271 40 H18 -1.1900 -1.1665 -3.4308 H 1 noname 0.0237 41 H19 -2.4083 -1.5169 -4.6803 H 1 noname 0.0237 42 H20 -1.5577 0.0467 -4.6803 H 1 noname 0.0237 43 H21 -4.2124 -2.5089 -4.4441 H 1 noname 0.0306 44 H22 -5.3944 -2.3202 -2.9841 H 1 noname 0.0306 45 H23 -4.5742 -1.0364 -5.5623 H 1 noname 0.2121 46 H24 -6.0051 0.4052 -1.1644 H 1 noname 0.1238 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 11 10 1 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 1 18 14 15 1 19 15 17 1 20 15 18 1 21 16 19 1 22 17 20 1 23 17 21 1 24 17 19 1 25 21 22 3 26 1 23 1 27 3 24 1 28 4 25 1 29 6 26 1 30 8 27 1 31 8 28 1 32 9 29 1 33 10 30 1 34 10 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 16 38 1 42 16 39 1 43 18 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 22 46 1 @SUBSTRUCTURE 1 noname 1