@MOLECULE 57495136 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2545 -1.4418 3.4900 O.3 1 noname -0.3895 2 O2 -4.7317 4.8275 -3.8824 O.2 1 noname -0.3007 3 C1 -0.9949 0.1535 1.7050 C.3 1 noname -0.0002 4 C2 -1.0806 1.7218 1.7475 C.3 1 noname -0.0265 5 C3 -0.7757 -0.1455 3.2313 C.3 1 noname 0.0677 6 C4 -1.3587 2.3661 0.3479 C.3 1 noname -0.0159 7 C5 0.1147 2.1219 2.6465 C.3 1 noname -0.0465 8 C6 -2.2871 -0.4164 1.0369 C.3 1 noname -0.0411 9 C7 0.1844 0.9811 3.7038 C.3 1 noname -0.0236 10 C8 -2.5378 1.6553 -0.2935 C.2 1 noname -0.0562 11 C9 -2.5643 0.1918 -0.3511 C.3 1 noname -0.0305 12 C10 0.1941 -0.4484 0.8368 C.3 1 noname -0.0566 13 C11 -1.5147 3.9265 0.4570 C.3 1 noname -0.0423 14 C12 -1.9772 -0.0985 4.2060 C.3 1 noname -0.0355 15 C13 -3.5908 2.3602 -0.7903 C.2 1 noname -0.0468 16 C14 -2.9984 4.3507 0.5746 C.3 1 noname -0.0269 17 C15 -3.5838 3.7433 -0.6171 C.2 1 noname -0.0250 18 C16 -4.6526 1.7889 -1.6857 C.3 1 noname -0.0204 19 C17 -3.9243 4.5406 -1.6430 C.2 1 noname 0.0295 20 C18 -4.5752 2.5128 -3.0511 C.3 1 noname 0.0142 21 C19 -4.4356 4.0563 -2.9442 C.2 1 noname 0.0958 22 H1 -1.9337 2.0639 2.3494 H 1 noname 0.0315 23 H2 -0.4761 2.2027 -0.2706 H 1 noname 0.0352 24 H3 -0.1054 3.0661 3.1446 H 1 noname 0.0271 25 H4 1.0298 2.1248 2.0543 H 1 noname 0.0271 26 H5 -3.1421 -0.2382 1.6890 H 1 noname 0.0276 27 H6 -2.2192 -1.5015 0.9593 H 1 noname 0.0276 28 H7 -0.1482 1.3605 4.6700 H 1 noname 0.0296 29 H8 1.2167 0.6371 3.7689 H 1 noname 0.0296 30 H9 -3.5403 -0.1404 -0.7049 H 1 noname 0.0313 31 H10 -1.7320 -0.1247 -0.9797 H 1 noname 0.0313 32 H11 0.1585 -1.5370 0.8772 H 1 noname 0.0237 33 H12 0.0913 -0.1197 -0.1974 H 1 noname 0.0237 34 H13 1.1472 -0.1009 1.2354 H 1 noname 0.0237 35 H14 -1.0703 4.3983 -0.4193 H 1 noname 0.0276 36 H15 -0.9465 4.2931 1.3119 H 1 noname 0.0276 37 H16 -2.4828 0.8627 4.1134 H 1 noname 0.0260 38 H17 -2.6741 -0.9005 3.9627 H 1 noname 0.0260 39 H18 -1.6208 -0.2245 5.2284 H 1 noname 0.0260 40 H19 -3.4359 3.8991 1.4649 H 1 noname 0.0316 41 H20 -3.0631 5.4387 0.5903 H 1 noname 0.0316 42 H21 -0.8752 -2.1179 3.1464 H 1 noname 0.2108 43 H22 -5.6330 1.9576 -1.2402 H 1 noname 0.0320 44 H23 -4.5245 0.7157 -1.8270 H 1 noname 0.0320 45 H24 -3.8265 5.5181 -1.5202 H 1 noname 0.0662 46 H25 -5.4572 2.2678 -3.6427 H 1 noname 0.0353 47 H26 -3.7177 2.1668 -3.6283 H 1 noname 0.0353 @BOND 1 5 1 1 2 1 42 1 3 2 21 2 4 3 4 1 5 3 5 1 6 3 8 1 7 3 12 1 8 4 6 1 9 4 7 1 10 4 22 1 11 5 9 1 12 5 14 1 13 6 10 1 14 6 13 1 15 6 23 1 16 7 9 1 17 7 24 1 18 7 25 1 19 8 11 1 20 8 26 1 21 8 27 1 22 9 28 1 23 9 29 1 24 10 11 1 25 10 15 2 26 11 30 1 27 11 31 1 28 12 32 1 29 12 33 1 30 12 34 1 31 13 16 1 32 13 35 1 33 13 36 1 34 14 37 1 35 14 38 1 36 14 39 1 37 15 17 1 38 15 18 1 39 16 17 1 40 16 40 1 41 16 41 1 42 17 19 2 43 18 20 1 44 18 43 1 45 18 44 1 46 19 21 1 47 19 45 1 48 20 21 1 49 20 46 1 50 20 47 1 @SUBSTRUCTURE 1 noname 1