@MOLECULE 172228 53 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.9691 2.9377 -1.2629 Cl 1 noname -0.0720 2 C1 1.8002 2.5408 -0.1132 C.2 1 noname 0.0299 3 C2 2.0832 1.5017 0.8275 C.2 1 noname 0.0240 4 C3 0.5730 3.2489 -0.1141 C.2 1 noname -0.0100 5 C4 3.2620 0.6147 0.7966 C.2 1 noname 0.0253 6 C5 1.1309 1.2116 1.8431 C.2 1 noname 0.0069 7 C6 -0.3515 2.8991 0.9073 C.2 1 noname -0.0195 8 O1 3.5653 -0.0909 1.7828 O.2 1 noname -0.2928 9 N1 4.0676 0.5884 -0.4321 N.3 1 noname -0.0632 10 C7 -0.1393 1.9212 1.9320 C.2 1 noname -0.0231 11 C8 5.3718 -0.0733 -0.2651 C.3 1 noname 0.0297 12 C9 3.4546 0.3035 -1.7603 C.3 1 noname 0.0297 13 C10 -1.1353 1.7227 3.0090 C.2 1 noname -0.0059 14 C11 6.2744 0.8917 -1.0809 C.3 1 noname 0.0600 15 C12 4.2749 1.2544 -2.6805 C.3 1 noname 0.0600 16 C13 -2.4445 2.3571 3.0901 C.2 1 noname 0.0112 17 C14 -0.7342 0.8719 4.0902 C.2 1 noname -0.0229 18 O2 5.7150 1.2903 -2.3826 O.3 1 noname -0.3786 19 C15 -3.0371 3.1453 2.2113 C.1 1 noname -0.0195 20 C16 -3.2512 2.1691 4.2313 C.2 1 noname 0.0200 21 C17 -1.5759 0.6989 5.2160 C.2 1 noname -0.0099 22 C18 -3.6184 3.8743 1.4445 C.1 1 noname -0.0237 23 N2 -2.7776 1.3624 5.2264 N.2 1 noname -0.2616 24 C19 -4.5542 2.8176 4.3457 C.3 1 noname 0.0381 25 C20 -4.2425 4.6841 0.5846 C.2 1 noname -0.0012 26 C21 -3.4825 5.5028 -0.3072 C.2 1 noname 0.0137 27 C22 -5.6754 4.7539 0.5200 C.2 1 noname -0.0240 28 N3 -4.1793 6.3161 -1.1805 N.2 1 noname -0.2580 29 C23 -6.3747 5.6004 -0.3893 C.2 1 noname -0.0291 30 C24 -5.5579 6.3869 -1.2458 C.2 1 noname -0.0078 31 C25 -6.1857 7.2847 -2.2108 C.3 1 noname 0.0297 32 H1 0.3534 4.0166 -0.8561 H 1 noname 0.0638 33 H2 1.3785 0.4331 2.5647 H 1 noname 0.0637 34 H3 -1.3055 3.4263 0.9045 H 1 noname 0.0629 35 H4 5.6433 -0.0200 0.7892 H 1 noname 0.0459 36 H5 5.3256 -1.0393 -0.7678 H 1 noname 0.0459 37 H6 3.6834 -0.7300 -2.0200 H 1 noname 0.0459 38 H7 2.4187 0.6414 -1.7304 H 1 noname 0.0459 39 H8 6.3379 1.8192 -0.5118 H 1 noname 0.0580 40 H9 7.1818 0.3403 -1.3273 H 1 noname 0.0580 41 H10 4.2126 0.8479 -3.6899 H 1 noname 0.0580 42 H11 3.9266 2.2672 -2.4783 H 1 noname 0.0580 43 H12 0.2223 0.3504 4.0557 H 1 noname 0.0645 44 H13 -1.3035 0.0656 6.0603 H 1 noname 0.0839 45 H14 -4.8064 2.9431 5.3987 H 1 noname 0.0296 46 H15 -4.5180 3.7937 3.8620 H 1 noname 0.0296 47 H16 -5.3111 2.2002 3.8620 H 1 noname 0.0296 48 H17 -2.3926 5.5068 -0.3210 H 1 noname 0.0852 49 H18 -6.2626 4.1322 1.1960 H 1 noname 0.0636 50 H19 -7.4632 5.6434 -0.4272 H 1 noname 0.0642 51 H20 -6.7312 8.0649 -1.6799 H 1 noname 0.0295 52 H21 -5.4179 7.7398 -2.8366 H 1 noname 0.0295 53 H22 -6.8767 6.7198 -2.8366 H 1 noname 0.0295 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 2 23 19 22 3 24 20 23 2 25 20 24 1 26 21 23 1 27 22 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 4 32 1 36 6 33 1 37 7 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 14 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 17 43 1 47 21 44 1 48 24 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 27 49 1 53 29 50 1 54 31 51 1 55 31 52 1 56 31 53 1 @SUBSTRUCTURE 1 noname 1