@MOLECULE 32477 43 45 1 SMALL USER_CHARGES @ATOM 1 Br1 6.6672 -4.1848 3.4735 Br 1 noname -0.0278 2 C1 5.0335 -3.7136 2.7269 C.2 1 noname 0.0818 3 N1 4.6284 -2.4198 2.6992 N.2 1 noname -0.1568 4 C2 4.1879 -4.6847 2.1779 C.2 1 noname 0.0947 5 C3 3.4386 -2.1083 2.1597 C.2 1 noname 0.1208 6 S1 2.7873 -3.6953 1.7880 S.3 1 noname -0.1290 7 C4 2.9896 -0.7289 1.9886 C.2 1 noname 0.1390 8 O1 3.5963 0.2485 2.4774 O.2 1 noname -0.2587 9 N2 1.7997 -0.5944 1.2160 N.3 1 noname -0.1261 10 C5 1.3011 0.5125 0.5893 C.2 1 noname -0.0225 11 C6 0.2497 0.3890 -0.4100 C.2 1 noname 0.0226 12 C7 1.8742 1.7877 0.8743 C.2 1 noname -0.0352 13 N3 -0.3735 -0.8192 -0.7438 N.3 1 noname -0.1163 14 C8 -0.1412 1.5720 -1.1398 C.2 1 noname -0.0171 15 C9 1.4663 2.9305 0.1421 C.2 1 noname -0.0750 16 C10 0.4209 -1.9734 -1.1651 C.3 1 noname 0.0160 17 C11 -1.8328 -0.9392 -0.7100 C.3 1 noname 0.0160 18 Cl1 -1.3308 1.4696 -2.3315 Cl 1 noname -0.0802 19 C12 0.4722 2.8214 -0.8579 C.2 1 noname -0.0308 20 C13 -0.2730 -2.8902 -2.2251 C.3 1 noname 0.0118 21 C14 -2.3800 -1.4098 -2.0940 C.3 1 noname 0.0118 22 N4 -1.3580 -2.1337 -2.9259 N.3 1 noname -0.2970 23 C15 -2.0372 -3.0189 -3.8708 C.3 1 noname 0.0162 24 C16 -1.0956 -3.5023 -4.8323 C.2 1 noname -0.0860 25 C17 -1.4934 -4.3291 -5.7951 C.2 1 noname -0.0934 26 H1 4.4840 -5.7303 2.0932 H 1 noname 0.0768 27 H2 1.2188 -1.4115 1.0934 H 1 noname 0.1376 28 H3 2.6275 1.8893 1.6556 H 1 noname 0.0639 29 H4 1.9201 3.8996 0.3493 H 1 noname 0.0623 30 H5 1.2964 -1.5376 -1.6464 H 1 noname 0.0448 31 H6 0.5364 -2.5673 -0.2584 H 1 noname 0.0448 32 H7 -2.0411 -1.7280 0.0129 H 1 noname 0.0448 33 H8 -2.2018 0.0714 -0.5354 H 1 noname 0.0448 34 H9 0.1758 3.7090 -1.4169 H 1 noname 0.0638 35 H10 0.4684 -3.1247 -2.9890 H 1 noname 0.0444 36 H11 -0.7715 -3.6946 -1.6844 H 1 noname 0.0444 37 H12 -3.1559 -2.1473 -1.8883 H 1 noname 0.0444 38 H13 -2.6207 -0.5081 -2.6572 H 1 noname 0.0444 39 H14 -2.3773 -3.8888 -3.3089 H 1 noname 0.0474 40 H15 -2.7550 -2.4112 -4.4217 H 1 noname 0.0474 41 H16 -0.0397 -3.2317 -4.8313 H 1 noname 0.0583 42 H17 -2.5289 -4.6679 -5.8292 H 1 noname 0.0535 43 H18 -0.7840 -4.6679 -6.5501 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 4 6 1 6 5 7 1 7 5 6 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 2 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 2 20 15 19 1 21 16 20 1 22 17 21 1 23 20 22 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 2 28 4 26 1 29 9 27 1 30 12 28 1 31 15 29 1 32 16 30 1 33 16 31 1 34 17 32 1 35 17 33 1 36 19 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 25 42 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1