@MOLECULE 91810640 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.9982 -1.0174 0.7785 O.3 1 noname -0.2052 2 O2 2.5651 -3.0904 0.2654 O.2 1 noname -0.2551 3 O3 -4.1333 4.6617 -0.6146 O.2 1 noname -0.3056 4 C1 0.3412 0.5346 -0.2420 C.3 1 noname 0.0013 5 C2 -0.0336 2.0361 -0.5482 C.3 1 noname -0.0141 6 C3 0.5969 1.1475 -1.6375 C.3 1 noname -0.0378 7 C4 1.6325 0.3617 0.6798 C.3 1 noname 0.0735 8 C5 -0.7214 -0.6431 -0.2831 C.3 1 noname -0.0566 9 C6 -1.4019 2.5069 -0.8499 C.2 1 noname -0.0414 10 C7 1.5107 0.7968 2.1795 C.3 1 noname -0.0218 11 C8 1.7873 2.3244 2.4689 C.3 1 noname -0.0298 12 C9 -2.2559 3.3192 -0.1640 C.2 1 noname 0.0188 13 C10 -2.0736 3.8324 1.2023 C.3 1 noname -0.0215 14 C11 0.5836 3.1399 2.5862 C.2 1 noname -0.0799 15 C12 2.3734 -1.9315 -0.1572 C.2 1 noname 0.1394 16 C13 -0.9266 4.8366 1.5759 C.3 1 noname -0.0306 17 C14 -3.4795 3.6069 -0.7978 C.2 1 noname 0.0897 18 C15 0.3437 4.1643 1.7314 C.2 1 noname -0.0824 19 C16 -0.2975 2.7415 3.6960 C.3 1 noname -0.0439 20 C17 2.5313 -1.6716 -1.5888 C.3 1 noname 0.0220 21 H1 0.7132 2.8234 -0.4182 H 1 noname 0.0353 22 H2 -0.0717 0.8914 -2.4611 H 1 noname 0.0279 23 H3 1.6403 1.3506 -1.8795 H 1 noname 0.0279 24 H4 2.5003 0.8869 0.2695 H 1 noname 0.0615 25 H5 -0.2771 -1.5793 0.0585 H 1 noname 0.0237 26 H6 -1.5733 -0.4331 0.3708 H 1 noname 0.0237 27 H7 -1.0835 -0.8546 -1.2981 H 1 noname 0.0237 28 H8 -1.7427 2.1412 -1.7215 H 1 noname 0.0583 29 H9 0.5291 0.4452 2.5067 H 1 noname 0.0296 30 H10 2.2266 0.2672 2.8281 H 1 noname 0.0296 31 H11 2.4952 2.7227 1.7337 H 1 noname 0.0313 32 H12 2.3298 2.4445 3.4110 H 1 noname 0.0313 33 H13 -2.9740 4.3195 1.5702 H 1 noname 0.0320 34 H14 -2.0777 2.9233 1.8074 H 1 noname 0.0320 35 H15 -0.8948 5.6606 0.8668 H 1 noname 0.0313 36 H16 -1.1480 5.2979 2.5374 H 1 noname 0.0313 37 H17 -3.9272 2.8949 -1.3975 H 1 noname 0.1094 38 H18 1.0577 4.4743 1.1142 H 1 noname 0.0575 39 H19 -1.1894 3.3503 3.8510 H 1 noname 0.0276 40 H20 -0.5868 1.6978 3.5736 H 1 noname 0.0276 41 H21 0.3096 2.7300 4.6012 H 1 noname 0.0276 42 H22 2.8398 -2.5877 -2.0925 H 1 noname 0.0336 43 H23 1.5824 -1.3310 -2.0030 H 1 noname 0.0336 44 H24 3.2894 -0.9025 -1.7370 H 1 noname 0.0336 @BOND 1 7 1 1 2 1 15 1 3 2 15 2 4 3 17 2 5 4 5 1 6 4 6 1 7 4 7 1 8 4 8 1 9 5 6 1 10 5 9 1 11 5 21 1 12 6 22 1 13 6 23 1 14 7 10 1 15 7 24 1 16 8 25 1 17 8 26 1 18 8 27 1 19 9 12 2 20 9 28 1 21 10 11 1 22 10 29 1 23 10 30 1 24 11 14 1 25 11 31 1 26 11 32 1 27 12 13 1 28 12 17 1 29 13 16 1 30 13 33 1 31 13 34 1 32 14 18 2 33 14 19 1 34 15 20 1 35 16 18 1 36 16 35 1 37 16 36 1 38 17 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 20 44 1 @SUBSTRUCTURE 1 noname 1