REMARK Name = BDB041446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.593 -0.978 -1.517 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -0.984 -2.136 -2.235 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.164 -3.266 -2.313 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.773 -4.312 -3.085 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -2.009 -3.967 -3.574 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.086 -3.244 -1.647 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.510 -2.118 -0.926 0.00 0.00 -0.038 A ATOM 8 S LIG 1 -2.457 -2.393 -3.109 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.667 -1.006 -0.879 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.457 0.263 -1.378 0.00 0.00 +0.121 C BRANCH 10 13 ATOM 11 C LIG 1 -3.138 2.518 0.328 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -3.480 1.247 -0.479 0.00 0.00 +0.089 C ATOM 13 N LIG 1 -2.512 0.144 -0.351 0.00 0.00 -0.292 NA ATOM 14 C LIG 1 -1.925 0.016 0.998 0.00 0.00 +0.140 C ATOM 15 C LIG 1 -2.909 -0.018 2.150 0.00 0.00 +0.062 A ATOM 16 C LIG 1 -3.660 1.108 2.512 0.00 0.00 -0.024 A ATOM 17 C LIG 1 -4.489 0.995 3.644 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -4.566 -0.201 4.345 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.799 -1.243 3.888 0.00 0.00 +0.213 A ATOM 20 N LIG 1 -2.972 -1.195 2.836 0.00 0.00 -0.216 NA ATOM 21 C LIG 1 -3.637 2.435 1.791 0.00 0.00 +0.041 C BRANCH 11 23 ATOM 22 C LIG 1 -3.355 5.076 0.278 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -3.729 3.757 -0.386 0.00 0.00 +0.002 C ENDBRANCH 11 23 BRANCH 19 24 ATOM 24 O LIG 1 -3.838 -2.450 4.504 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 -3.265 -2.956 3.900 0.00 0.00 +0.294 HD ENDBRANCH 19 24 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 2.841 -2.161 -0.171 0.00 0.00 +0.061 C BRANCH 26 27 ATOM 27 C LIG 1 3.732 -0.949 -0.479 0.00 0.00 -0.019 A ATOM 28 C LIG 1 3.820 0.235 0.278 0.00 0.00 +0.074 A ATOM 29 CL LIG 1 2.942 0.592 1.704 0.00 0.00 -0.081 Cl ATOM 30 C LIG 1 4.664 1.288 -0.127 0.00 0.00 +0.131 A ATOM 31 N LIG 1 4.917 2.524 0.420 0.00 0.00 -0.128 NA ATOM 32 N LIG 1 5.794 3.151 -0.352 0.00 0.00 -0.065 NA ATOM 33 N LIG 1 6.099 2.327 -1.369 0.00 0.00 -0.247 N ATOM 34 C LIG 1 7.041 2.755 -2.369 0.00 0.00 +0.175 C ATOM 35 C LIG 1 5.413 1.145 -1.291 0.00 0.00 +0.090 A ATOM 36 C LIG 1 5.358 0.002 -2.089 0.00 0.00 +0.030 A ATOM 37 C LIG 1 4.506 -1.026 -1.661 0.00 0.00 +0.008 A ENDBRANCH 26 27 BRANCH 26 38 ATOM 38 C LIG 1 2.605 -2.494 1.315 0.00 0.00 +0.133 C BRANCH 38 39 ATOM 39 C LIG 1 2.276 -3.957 1.512 0.00 0.00 +0.306 C ATOM 40 O LIG 1 2.768 -4.871 0.866 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 1.412 -4.184 2.528 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 1.062 -3.381 2.959 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 26 38 ENDBRANCH 7 26 TORSDOF 9