@MOLECULE 222624 56 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 -12.0159 1.0556 5.6654 Cl 1 noname -0.0310 2 C1 -11.6181 -0.3071 4.7539 C.2 1 noname 0.0722 3 N1 -10.3349 -0.5003 4.3167 N.2 1 noname -0.2263 4 C2 -12.5986 -1.2608 4.4321 C.2 1 noname 0.0397 5 C3 -9.9243 -1.5790 3.5467 C.2 1 noname 0.0708 6 S1 -14.2402 -1.1043 4.9554 S.3 1 noname -0.0899 7 C4 -12.1583 -2.3584 3.6523 C.2 1 noname 0.0658 8 N2 -10.8691 -2.4699 3.2220 N.2 1 noname -0.2309 9 C5 -8.6044 -1.8315 3.0970 C.2 1 noname -0.0181 10 C6 -14.4397 -1.9082 6.5534 C.3 1 noname -0.0134 11 N3 -12.8777 -3.4386 3.3569 N.3 1 noname -0.0856 12 C7 -8.2618 -3.0298 2.3540 C.2 1 noname -0.0123 13 C8 -7.6542 -0.8331 3.4210 C.2 1 noname -0.0123 14 C9 -13.6673 -3.4810 2.1411 C.3 1 noname 0.0282 15 C10 -12.6055 -4.6150 4.1557 C.3 1 noname 0.0282 16 C11 -6.9202 -3.2079 1.9209 C.2 1 noname -0.0219 17 C12 -6.3292 -1.0110 2.9915 C.2 1 noname -0.0219 18 C13 -13.6627 -4.9161 1.4658 C.3 1 noname 0.0599 19 C14 -11.9942 -5.7123 3.2059 C.3 1 noname 0.0599 20 C15 -5.9674 -2.1943 2.2420 C.2 1 noname -0.0038 21 O1 -12.5831 -5.8086 1.8799 O.3 1 noname -0.3786 22 N4 -4.6958 -2.4300 1.7822 N.3 1 noname -0.1235 23 C16 -3.6329 -1.5537 2.1043 C.2 1 noname 0.1200 24 O2 -3.8915 -0.6436 2.9212 O.2 1 noname -0.2544 25 N5 -2.3197 -1.5925 1.6085 N.3 1 noname -0.1264 26 C17 -1.4705 -0.5675 1.9130 C.2 1 noname -0.0146 27 C18 -0.1209 -0.9779 2.0876 C.2 1 noname 0.0053 28 C19 -1.8707 0.8149 2.0875 C.2 1 noname -0.0206 29 C20 0.7881 0.0354 2.4686 C.2 1 noname 0.0297 30 C21 -0.9559 1.8238 2.4692 C.2 1 noname -0.0013 31 N6 2.0974 -0.0429 2.7134 N.3 1 noname -0.0979 32 C22 0.3714 1.3666 2.6502 C.2 1 noname 0.0330 33 C23 2.5021 1.2017 3.0411 C.2 1 noname 0.1469 34 O3 1.4605 2.0744 3.0079 O.3 1 noname -0.1315 35 O4 3.6770 1.5108 3.3356 O.2 1 noname -0.2282 36 H1 -14.4232 -2.9900 6.4206 H 1 noname 0.0347 37 H2 -13.6253 -1.6108 7.2140 H 1 noname 0.0347 38 H3 -15.3916 -1.6108 6.9934 H 1 noname 0.0347 39 H4 -9.0071 -3.7908 2.1227 H 1 noname 0.0630 40 H5 -7.9366 0.0535 3.9888 H 1 noname 0.0630 41 H6 -14.6852 -3.2717 2.4702 H 1 noname 0.0459 42 H7 -13.1612 -2.7932 1.4637 H 1 noname 0.0459 43 H8 -11.8418 -4.3142 4.8730 H 1 noname 0.0459 44 H9 -13.5763 -4.9640 4.5074 H 1 noname 0.0459 45 H10 -6.6304 -4.0957 1.3589 H 1 noname 0.0639 46 H11 -5.5942 -0.2440 3.2357 H 1 noname 0.0639 47 H12 -14.5650 -5.4288 1.7992 H 1 noname 0.0580 48 H13 -13.4821 -4.7675 0.4012 H 1 noname 0.0580 49 H14 -10.9616 -5.4233 3.0099 H 1 noname 0.0580 50 H15 -12.2129 -6.6802 3.6569 H 1 noname 0.0580 51 H16 -4.5425 -3.2465 1.2079 H 1 noname 0.1385 52 H17 -1.9874 -2.3546 1.0351 H 1 noname 0.1385 53 H18 0.1982 -2.0094 1.9380 H 1 noname 0.0657 54 H19 -2.9074 1.1093 1.9242 H 1 noname 0.0640 55 H20 -1.2485 2.8641 2.6115 H 1 noname 0.0651 56 H21 2.6666 -0.8756 2.6613 H 1 noname 0.1397 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 9 12 2 13 9 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 18 21 1 23 19 21 1 24 20 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 1 34 29 32 2 35 30 32 1 36 31 33 1 37 32 34 1 38 33 35 2 39 33 34 1 40 10 36 1 41 10 37 1 42 10 38 1 43 12 39 1 44 13 40 1 45 14 41 1 46 14 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 17 46 1 51 18 47 1 52 18 48 1 53 19 49 1 54 19 50 1 55 22 51 1 56 25 52 1 57 27 53 1 58 28 54 1 59 30 55 1 60 31 56 1 @SUBSTRUCTURE 1 noname 1