REMARK Name = BDB008126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.218 -1.561 -0.255 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.095 -1.104 -0.324 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.802 -1.393 -1.568 0.00 0.00 +0.133 C ATOM 4 O LIG 1 -1.693 -2.274 -1.148 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.105 -1.153 0.942 0.00 0.00 +0.164 C BRANCH 5 6 ATOM 6 N LIG 1 -3.282 -2.021 0.943 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -3.561 -2.388 0.035 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.048 -2.243 2.060 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -3.706 -1.760 3.140 0.00 0.00 -0.270 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.240 -3.058 1.870 0.00 0.00 +0.092 A ATOM 11 C LIG 1 -5.891 -3.492 0.728 0.00 0.00 +0.060 A ATOM 12 CL LIG 1 -5.469 -3.156 -0.901 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -7.038 -4.290 1.016 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -7.243 -4.440 2.368 0.00 0.00 +0.047 A ATOM 15 S LIG 1 -6.061 -3.618 3.281 0.00 0.00 -0.091 S ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -2.489 0.341 0.909 0.00 0.00 +0.067 C BRANCH 16 20 ATOM 17 C LIG 1 -4.892 1.481 -2.508 0.00 0.00 +0.121 A ATOM 18 C LIG 1 -3.498 1.535 -2.569 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -2.717 1.175 -1.468 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.326 0.757 -0.280 0.00 0.00 -0.045 A ATOM 21 C LIG 1 -4.724 0.719 -0.215 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -5.502 1.078 -1.322 0.00 0.00 +0.046 A BRANCH 17 23 ATOM 23 O LIG 1 -5.527 1.862 -3.657 0.00 0.00 -0.492 OA BRANCH 23 25 ATOM 24 C LIG 1 -7.713 2.844 -3.307 0.00 0.00 +0.048 C ATOM 25 C LIG 1 -6.929 1.630 -3.773 0.00 0.00 +0.225 C ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 5 16 ENDBRANCH 1 5 BRANCH 2 26 ATOM 26 C LIG 1 0.861 -0.492 0.794 0.00 0.00 +0.166 C BRANCH 26 27 ATOM 27 C LIG 1 1.452 0.900 0.433 0.00 0.00 +0.234 C ATOM 28 N LIG 1 2.048 1.574 1.482 0.00 0.00 -0.310 N ATOM 29 H LIG 1 2.258 1.094 2.344 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 1.318 1.416 -0.676 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.664 2.871 1.295 0.00 0.00 +0.139 C BRANCH 31 32 ATOM 32 C LIG 1 4.138 2.729 1.026 0.00 0.00 -0.030 A ATOM 33 C LIG 1 5.060 2.705 2.080 0.00 0.00 +0.005 A ATOM 34 C LIG 1 6.422 2.531 1.823 0.00 0.00 +0.005 A ATOM 35 C LIG 1 6.891 2.376 0.510 0.00 0.00 -0.034 A ATOM 36 C LIG 1 5.966 2.394 -0.541 0.00 0.00 +0.005 A ATOM 37 C LIG 1 4.604 2.566 -0.286 0.00 0.00 +0.005 A BRANCH 35 38 ATOM 38 C LIG 1 8.361 2.178 0.241 0.00 0.00 +0.113 C BRANCH 38 39 ATOM 39 N LIG 1 9.148 3.315 0.703 0.00 0.00 -0.326 NA ATOM 40 H LIG 1 8.802 4.158 0.246 0.00 0.00 +0.119 HD ATOM 41 H LIG 1 10.112 3.199 0.398 0.00 0.00 +0.119 HD ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 42 ATOM 42 C LIG 1 1.823 -1.480 1.496 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 2.999 -2.004 0.709 0.00 0.00 -0.045 A ATOM 44 C LIG 1 2.977 -3.306 0.186 0.00 0.00 +0.004 A ATOM 45 C LIG 1 4.061 -3.800 -0.541 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.184 -3.003 -0.748 0.00 0.00 +0.000 A ATOM 47 C LIG 1 5.225 -1.714 -0.222 0.00 0.00 +0.000 A ATOM 48 C LIG 1 4.141 -1.220 0.506 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 26 42 ENDBRANCH 2 26 TORSDOF 15