@MOLECULE 91826799 33 35 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.2958 2.8910 0.0127 Cl 1 noname -0.0809 2 O1 0.6085 2.1738 -0.0444 O.3 1 noname -0.3316 3 O2 -2.7989 -2.8464 -1.5727 O.3 1 noname -0.2168 4 O3 -2.8774 -3.9153 0.4081 O.2 1 noname -0.2533 5 N1 1.2134 0.0355 -0.0160 N.2 1 noname -0.1885 6 C1 -3.4636 -1.6404 0.4345 C.3 1 noname 0.0671 7 C2 -2.4499 -0.6037 0.2641 C.2 1 noname -0.0291 8 C3 -0.1243 0.0743 -0.0098 C.2 1 noname 0.0478 9 C4 -1.0701 -0.9781 0.1275 C.2 1 noname 0.0054 10 C5 -0.5133 1.4284 -0.0299 C.2 1 noname 0.0507 11 C6 -2.8468 0.7777 0.2353 C.2 1 noname -0.0316 12 C7 -1.8748 1.8226 0.0769 C.2 1 noname 0.0054 13 C8 -3.6553 -1.9261 1.9253 C.3 1 noname -0.0490 14 C9 1.6564 1.3097 -0.0252 C.2 1 noname 0.1208 15 C10 -3.0317 -2.8595 -0.2430 C.2 1 noname 0.1386 16 C11 2.9948 1.6850 -0.0162 C.2 1 noname -0.0122 17 C12 3.9888 0.7136 0.0037 C.2 1 noname -0.0045 18 C13 3.3391 3.0316 -0.0271 C.2 1 noname -0.0045 19 C14 5.3272 1.0889 0.0126 C.2 1 noname -0.0138 20 C15 4.6774 3.4069 -0.0181 C.2 1 noname -0.0138 21 C16 5.6715 2.4355 0.0018 C.2 1 noname 0.0081 22 H1 -4.4063 -1.3009 0.0055 H 1 noname 0.0456 23 H2 -0.7814 -1.9564 0.1290 H 1 noname 0.0649 24 H3 -3.8334 1.0191 0.3288 H 1 noname 0.0626 25 H4 -2.1493 2.8044 0.0425 H 1 noname 0.0651 26 H5 -4.4121 -2.7002 2.0526 H 1 noname 0.0242 27 H6 -3.9777 -1.0160 2.4312 H 1 noname 0.0242 28 H7 -2.7126 -2.2657 2.3544 H 1 noname 0.0242 29 H8 3.7362 -0.2746 0.0116 H 1 noname 0.0630 30 H9 2.6096 3.7444 -0.0416 H 1 noname 0.0630 31 H10 6.0567 0.3761 0.0272 H 1 noname 0.0638 32 H11 4.9301 4.3951 -0.0261 H 1 noname 0.0638 33 H12 -2.1313 -3.4508 -1.9593 H 1 noname 0.2213 @BOND 1 1 21 1 2 2 10 1 3 2 14 1 4 3 15 1 5 3 33 1 6 4 15 2 7 5 8 1 8 5 14 2 9 6 7 1 10 6 13 1 11 6 15 1 12 6 22 1 13 7 9 2 14 7 11 1 15 8 9 1 16 8 10 2 17 9 23 1 18 10 12 1 19 11 12 2 20 11 24 1 21 12 25 1 22 13 26 1 23 13 27 1 24 13 28 1 25 14 16 1 26 16 17 2 27 16 18 1 28 17 19 1 29 17 29 1 30 18 20 2 31 18 30 1 32 19 21 2 33 19 31 1 34 20 21 1 35 20 32 1 @SUBSTRUCTURE 1 noname 1