@MOLECULE 112500433 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 -5.9008 -0.7306 -0.6193 O.3 1 noname -0.3895 2 O2 2.3347 -6.2727 1.6171 O.3 1 noname -0.3848 3 C1 -4.3927 -2.7506 -0.9468 C.3 1 noname -0.0008 4 C2 -4.2418 -4.0029 0.0155 C.3 1 noname -0.0300 5 C3 -3.3203 -5.1546 -0.5663 C.3 1 noname -0.0337 6 C4 -1.9262 -4.4197 -0.7866 C.3 1 noname -0.0256 7 C5 -5.1518 -1.7603 0.0258 C.3 1 noname 0.0677 8 C6 -3.0358 -2.2048 -1.5013 C.3 1 noname -0.0445 9 C7 -5.6554 -4.1657 0.6072 C.3 1 noname -0.0468 10 C8 -2.0234 -3.3125 -1.8944 C.3 1 noname -0.0484 11 C9 -0.6122 -5.3081 -0.9026 C.3 1 noname 0.0096 12 C10 -6.1024 -2.6897 0.8394 C.3 1 noname -0.0236 13 C11 -3.1951 -6.4122 0.3639 C.3 1 noname -0.0461 14 C12 -5.1830 -3.0240 -2.2872 C.3 1 noname -0.0566 15 C13 -0.7696 -6.3325 0.1597 C.2 1 noname -0.0581 16 C14 -1.8981 -7.2416 0.2152 C.3 1 noname -0.0307 17 C15 -4.3036 -0.9571 1.0611 C.3 1 noname -0.0355 18 C16 -0.3319 -5.9999 -2.2550 C.3 1 noname -0.0521 19 C17 0.5648 -4.4342 -0.6520 C.2 1 noname -0.0684 20 C18 0.0355 -6.4034 1.2312 C.2 1 noname -0.0554 21 C19 1.3476 -4.5089 0.4303 C.2 1 noname -0.0624 22 C20 1.1451 -5.5141 1.4564 C.3 1 noname 0.0907 23 H1 -3.7042 -3.7188 0.9349 H 1 noname 0.0312 24 H2 -3.6869 -5.5102 -1.5375 H 1 noname 0.0309 25 H3 -1.7403 -3.9110 0.1789 H 1 noname 0.0317 26 H4 -3.2266 -1.5646 -2.3627 H 1 noname 0.0273 27 H5 -2.5757 -1.6484 -0.6848 H 1 noname 0.0273 28 H6 -6.3074 -4.6308 -0.1322 H 1 noname 0.0271 29 H7 -5.6781 -4.7721 1.5127 H 1 noname 0.0271 30 H8 -2.3298 -3.7671 -2.8365 H 1 noname 0.0270 31 H9 -1.0528 -2.8408 -2.0481 H 1 noname 0.0270 32 H10 -7.1258 -2.5604 0.4874 H 1 noname 0.0296 33 H11 -6.0323 -2.4084 1.8902 H 1 noname 0.0296 34 H12 -4.0594 -7.0600 0.2174 H 1 noname 0.0273 35 H13 -3.1728 -6.0195 1.3804 H 1 noname 0.0273 36 H14 -5.2310 -2.1068 -2.8742 H 1 noname 0.0237 37 H15 -6.1935 -3.3579 -2.0516 H 1 noname 0.0237 38 H16 -4.6697 -3.7959 -2.8606 H 1 noname 0.0237 39 H17 -1.9420 -7.8228 -0.7059 H 1 noname 0.0313 40 H18 -1.8281 -7.9134 1.0707 H 1 noname 0.0313 41 H19 -3.6763 -1.6447 1.6284 H 1 noname 0.0260 42 H20 -4.9689 -0.4262 1.7420 H 1 noname 0.0260 43 H21 -3.6734 -0.2395 0.5358 H 1 noname 0.0260 44 H22 0.5949 -6.5696 -2.1865 H 1 noname 0.0242 45 H23 -1.1549 -6.6726 -2.4964 H 1 noname 0.0242 46 H24 -0.2379 -5.2458 -3.0363 H 1 noname 0.0242 47 H25 0.7841 -3.7499 -1.3330 H 1 noname 0.0582 48 H26 -5.2990 -0.1808 -1.1633 H 1 noname 0.2108 49 H27 -0.1437 -7.1067 1.9045 H 1 noname 0.0606 50 H28 2.0871 -3.8588 0.5340 H 1 noname 0.0603 51 H29 1.0191 -5.0213 2.4205 H 1 noname 0.0691 52 H30 2.4978 -6.8000 0.8073 H 1 noname 0.2113 @BOND 1 7 1 1 2 1 48 1 3 22 2 1 4 2 52 1 5 3 4 1 6 3 7 1 7 3 8 1 8 3 14 1 9 4 5 1 10 4 9 1 11 4 23 1 12 5 6 1 13 5 13 1 14 5 24 1 15 6 10 1 16 6 11 1 17 6 25 1 18 7 12 1 19 7 17 1 20 8 10 1 21 8 26 1 22 8 27 1 23 9 12 1 24 9 28 1 25 9 29 1 26 10 30 1 27 10 31 1 28 11 15 1 29 11 18 1 30 11 19 1 31 12 32 1 32 12 33 1 33 13 16 1 34 13 34 1 35 13 35 1 36 14 36 1 37 14 37 1 38 14 38 1 39 15 16 1 40 15 20 2 41 16 39 1 42 16 40 1 43 17 41 1 44 17 42 1 45 17 43 1 46 18 44 1 47 18 45 1 48 18 46 1 49 19 21 2 50 19 47 1 51 20 22 1 52 20 49 1 53 21 22 1 54 21 50 1 55 22 51 1 @SUBSTRUCTURE 1 noname 1