@MOLECULE 112500390 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.4005 1.9285 -0.9384 Cl 1 noname -0.1180 2 O1 6.1313 -1.7166 -0.9906 O.3 1 noname -0.3924 3 O2 -4.5612 -0.6770 0.9240 O.3 1 noname -0.3889 4 C1 2.9220 -0.0241 -0.3466 C.3 1 noname -0.0302 5 C2 3.6114 -1.2673 -1.0030 C.3 1 noname -0.0034 6 C3 1.3675 0.0083 -0.4696 C.3 1 noname -0.0328 7 C4 0.8193 -1.2843 0.2742 C.3 1 noname -0.0315 8 C5 2.9175 -2.5833 -0.5315 C.3 1 noname -0.0448 9 C6 5.0418 -1.0250 -0.4077 C.3 1 noname 0.0598 10 C7 1.3639 -2.5687 -0.4339 C.3 1 noname -0.0490 11 C8 3.8818 1.1495 -0.6764 C.3 1 noname -0.0471 12 C9 -0.7415 -1.2451 0.4948 C.3 1 noname -0.0155 13 C10 0.8885 1.3005 0.2332 C.3 1 noname -0.0295 14 C11 5.2798 0.5085 -0.4499 C.3 1 noname -0.0262 15 C12 3.6095 -1.3751 -2.5685 C.3 1 noname -0.0569 16 C13 -1.2435 0.1160 0.8751 C.2 1 noname -0.0521 17 C14 -0.6047 1.3681 0.5332 C.3 1 noname 0.0552 18 C15 -1.3248 -2.3585 1.4732 C.3 1 noname -0.0436 19 C16 -2.8579 -2.2394 1.6701 C.3 1 noname -0.0228 20 C17 -2.4668 0.2712 1.4225 C.2 1 noname -0.0535 21 C18 -3.4137 -0.7915 1.7525 C.3 1 noname 0.0725 22 H1 3.0459 -0.0650 0.7452 H 1 noname 0.0312 23 H2 1.0282 0.0320 -1.5113 H 1 noname 0.0309 24 H3 1.2299 -1.3235 1.2897 H 1 noname 0.0312 25 H4 3.2338 -3.4092 -1.1686 H 1 noname 0.0273 26 H5 3.2636 -2.7347 0.4910 H 1 noname 0.0273 27 H6 0.9363 -2.6412 -1.4339 H 1 noname 0.0270 28 H7 1.0212 -3.4604 0.0910 H 1 noname 0.0270 29 H8 5.0594 -1.3175 0.6452 H 1 noname 0.0605 30 H9 3.7309 1.9552 0.0420 H 1 noname 0.0270 31 H10 3.7705 1.4374 -1.7218 H 1 noname 0.0270 32 H11 -1.2016 -1.4554 -0.4713 H 1 noname 0.0352 33 H12 1.1792 2.1666 -0.3613 H 1 noname 0.0288 34 H13 1.3843 1.3087 1.2039 H 1 noname 0.0288 35 H14 5.6809 0.8405 0.5077 H 1 noname 0.0293 36 H15 5.9369 0.8059 -1.2671 H 1 noname 0.0293 37 H16 4.1230 -2.2879 -2.8704 H 1 noname 0.0237 38 H17 2.5814 -1.4001 -2.9297 H 1 noname 0.0237 39 H18 4.1227 -0.5121 -2.9927 H 1 noname 0.0237 40 H19 -0.7205 2.1564 1.3081 H 1 noname 0.0518 41 H20 -1.0843 -3.3474 1.0827 H 1 noname 0.0274 42 H21 -0.8590 -2.1948 2.4450 H 1 noname 0.0274 43 H22 -3.3696 -2.7802 0.8740 H 1 noname 0.0296 44 H23 -3.1429 -2.7808 2.5722 H 1 noname 0.0296 45 H24 -2.7515 1.1985 1.6206 H 1 noname 0.0603 46 H25 5.9841 -2.6824 -0.9134 H 1 noname 0.2104 47 H26 -3.7302 -0.5955 2.7770 H 1 noname 0.0645 48 H27 -5.2472 -1.3080 1.2271 H 1 noname 0.2108 @BOND 1 17 1 1 2 9 2 1 3 2 46 1 4 21 3 1 5 3 48 1 6 4 5 1 7 4 6 1 8 4 11 1 9 4 22 1 10 5 8 1 11 5 9 1 12 5 15 1 13 6 7 1 14 6 13 1 15 6 23 1 16 7 10 1 17 7 12 1 18 7 24 1 19 8 10 1 20 8 25 1 21 8 26 1 22 9 14 1 23 9 29 1 24 10 27 1 25 10 28 1 26 11 14 1 27 11 30 1 28 11 31 1 29 12 16 1 30 12 18 1 31 12 32 1 32 13 17 1 33 13 33 1 34 13 34 1 35 14 35 1 36 14 36 1 37 15 37 1 38 15 38 1 39 15 39 1 40 16 17 1 41 16 20 2 42 17 40 1 43 18 19 1 44 18 41 1 45 18 42 1 46 19 21 1 47 19 43 1 48 19 44 1 49 20 21 1 50 20 45 1 51 21 47 1 @SUBSTRUCTURE 1 noname 1