@MOLECULE DB03607 42 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.8266 -1.2835 2.1108 Cl 1 noname -0.0846 2 C1 3.1541 0.1575 1.5476 C.2 1 noname -0.0126 3 C2 3.4303 1.3543 2.1981 C.2 1 noname -0.0259 4 C3 2.3237 0.1479 0.4329 C.2 1 noname -0.0259 5 C4 2.8762 2.5416 1.7341 C.2 1 noname -0.0468 6 C5 1.7695 1.3351 -0.0311 C.2 1 noname -0.0468 7 C6 2.0458 2.5320 0.6194 C.2 1 noname -0.0509 8 C7 1.4637 3.7791 0.1320 C.3 1 noname -0.0161 9 C8 2.4051 4.4150 -0.8928 C.3 1 noname 0.1506 10 N1 1.8569 5.5895 -1.3519 N.2 1 noname -0.2417 11 B1 2.6211 3.3844 -2.1501 B 1 noname -0.2544 12 C9 2.4805 6.6899 -1.1907 C.2 1 noname 0.0111 13 O1 3.5625 4.0203 -3.1749 O.3 1 noname -0.3993 14 O2 1.2711 3.0938 -2.8090 O.3 1 noname -0.4111 15 O3 3.2310 2.0775 -1.6393 O.3 1 noname -0.4111 16 O4 3.6523 6.7016 -0.5831 O.3 1 noname -0.2674 17 C10 1.9104 7.9113 -1.6681 C.3 1 noname -0.0003 18 C11 3.7494 3.1279 -4.2636 C.3 1 noname 0.0381 19 C12 4.6909 3.7638 -5.2884 C.3 1 noname 0.1112 20 N2 4.8834 2.8450 -6.4092 N.3 1 noname -0.3176 21 C13 5.9790 4.0410 -4.6596 C.2 1 noname 0.1448 22 O5 6.4104 5.2131 -4.6090 O.2 1 noname -0.2489 23 O6 6.7042 3.0315 -4.1329 O.3 1 noname -0.2134 24 H1 4.0815 1.3619 3.0722 H 1 noname 0.0638 25 H2 2.1070 -0.7907 -0.0772 H 1 noname 0.0638 26 H3 3.0928 3.4802 2.2442 H 1 noname 0.0626 27 H4 1.1183 1.3276 -0.9052 H 1 noname 0.0626 28 H5 0.5491 3.4989 -0.3906 H 1 noname 0.0312 29 H6 1.4169 4.4450 0.9937 H 1 noname 0.0312 30 H7 3.3122 4.7654 -0.4004 H 1 noname 0.0367 31 H8 0.6077 2.9510 -2.1300 H 1 noname 0.1620 32 H9 3.2308 2.0780 -0.6793 H 1 noname 0.1620 33 H10 3.5197 6.7003 0.3677 H 1 noname 0.2195 34 H11 1.6204 8.5326 -0.8207 H 1 noname 0.0317 35 H12 2.6445 8.4426 -2.2738 H 1 noname 0.0317 36 H13 1.0316 7.6898 -2.2738 H 1 noname 0.0317 37 H14 4.2488 2.2555 -3.8420 H 1 noname 0.0548 38 H15 2.7679 3.0235 -4.7259 H 1 noname 0.0548 39 H16 4.2951 4.7011 -5.6794 H 1 noname 0.0594 40 H17 4.0878 2.5276 -6.9444 H 1 noname 0.1192 41 H18 5.8119 2.5276 -6.6483 H 1 noname 0.1192 42 H19 6.6701 3.0790 -3.1747 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 12 17 1 18 13 18 1 19 18 19 1 20 19 20 1 21 19 21 1 22 21 22 2 23 21 23 1 24 3 24 1 25 4 25 1 26 5 26 1 27 6 27 1 28 8 28 1 29 8 29 1 30 9 30 1 31 14 31 1 32 15 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 19 39 1 40 20 40 1 41 20 41 1 42 23 42 1 @SUBSTRUCTURE 1 noname 1