@MOLECULE 71587433 49 54 1 SMALL USER_CHARGES @ATOM 1 O1 4.8316 3.1298 5.7052 O.2 1 noname -0.2959 2 O2 -1.7526 -1.0414 -2.2142 O.2 1 noname -0.3011 3 C1 2.4952 3.2294 2.9941 C.3 1 noname -0.0221 4 C2 1.9138 2.5487 1.6940 C.3 1 noname -0.0302 5 C3 2.7751 4.7551 3.0548 C.3 1 noname -0.0269 6 C4 0.6870 3.3434 1.1856 C.3 1 noname -0.0307 7 C5 3.7079 2.4639 3.5806 C.3 1 noname 0.0298 8 C6 1.4052 1.0645 1.9803 C.3 1 noname -0.0287 9 C7 3.5081 4.8077 4.4128 C.3 1 noname 0.0216 10 C8 -0.2819 2.7113 0.1826 C.3 1 noname -0.0159 11 C9 4.0762 5.5674 3.2232 C.3 1 noname -0.0394 12 C10 0.6755 3.8235 -0.2727 C.3 1 noname -0.0427 13 C11 0.6621 0.3401 0.7157 C.3 1 noname -0.0073 14 C12 4.1241 3.4216 4.7169 C.2 1 noname 0.1394 15 C13 3.2297 1.0252 3.9812 C.3 1 noname -0.0403 16 C14 2.4965 0.2588 2.8031 C.3 1 noname -0.0484 17 C15 -0.1174 1.3069 -0.1243 C.2 1 noname -0.0318 18 C16 4.9981 2.3756 2.7243 C.3 1 noname -0.0524 19 C17 -0.4265 -0.7270 1.1990 C.3 1 noname -0.0366 20 C18 1.6541 -0.4632 -0.2017 C.3 1 noname -0.0556 21 C19 -1.0575 0.9274 -1.0234 C.2 1 noname 0.0238 22 C20 -1.6602 -1.0884 0.2752 C.3 1 noname 0.0110 23 C21 -1.5138 -0.4534 -1.1373 C.2 1 noname 0.0938 24 H1 1.6828 3.1324 3.7223 H 1 noname 0.0319 25 H2 2.7162 2.5402 0.9508 H 1 noname 0.0312 26 H3 1.9073 5.4048 3.0067 H 1 noname 0.0313 27 H4 0.1212 3.9187 1.9131 H 1 noname 0.0312 28 H5 0.6032 1.1751 2.7279 H 1 noname 0.0314 29 H6 2.8098 5.2452 5.1185 H 1 noname 0.0386 30 H7 -1.2810 2.9763 0.5433 H 1 noname 0.0352 31 H8 3.8339 6.6259 3.3187 H 1 noname 0.0277 32 H9 4.9575 5.1112 2.7723 H 1 noname 0.0277 33 H10 0.1317 4.7657 -0.3408 H 1 noname 0.0276 34 H11 1.5173 3.5282 -0.8991 H 1 noname 0.0276 35 H12 2.5643 1.0900 4.8420 H 1 noname 0.0277 36 H13 4.0767 0.4378 4.3355 H 1 noname 0.0277 37 H14 2.0560 -0.6614 3.1870 H 1 noname 0.0270 38 H15 3.2823 0.0327 2.0823 H 1 noname 0.0270 39 H16 5.7563 1.8109 3.2668 H 1 noname 0.0240 40 H17 4.7755 1.8737 1.7827 H 1 noname 0.0240 41 H18 5.3691 3.3803 2.5216 H 1 noname 0.0240 42 H19 -0.7835 -0.4571 2.1929 H 1 noname 0.0280 43 H20 0.1473 -1.6447 1.3283 H 1 noname 0.0280 44 H21 1.1010 -0.9203 -1.0222 H 1 noname 0.0239 45 H22 2.1425 -1.2412 0.3852 H 1 noname 0.0239 46 H23 2.4068 0.2148 -0.6041 H 1 noname 0.0239 47 H24 -1.4482 1.6109 -1.6237 H 1 noname 0.0659 48 H25 -2.5792 -0.7318 0.7404 H 1 noname 0.0350 49 H26 -1.8199 -2.1640 0.2006 H 1 noname 0.0350 @BOND 1 1 14 2 2 2 23 2 3 3 4 1 4 3 5 1 5 3 7 1 6 3 24 1 7 4 6 1 8 4 8 1 9 4 25 1 10 5 9 1 11 5 11 1 12 5 26 1 13 6 10 1 14 6 12 1 15 6 27 1 16 7 14 1 17 7 15 1 18 7 18 1 19 8 13 1 20 8 16 1 21 8 28 1 22 9 11 1 23 9 14 1 24 9 29 1 25 10 12 1 26 10 17 1 27 10 30 1 28 11 31 1 29 11 32 1 30 12 33 1 31 12 34 1 32 13 17 1 33 13 19 1 34 13 20 1 35 15 16 1 36 15 35 1 37 15 36 1 38 16 37 1 39 16 38 1 40 17 21 2 41 18 39 1 42 18 40 1 43 18 41 1 44 19 22 1 45 19 42 1 46 19 43 1 47 20 44 1 48 20 45 1 49 20 46 1 50 21 23 1 51 21 47 1 52 22 23 1 53 22 48 1 54 22 49 1 @SUBSTRUCTURE 1 noname 1