REMARK Name = BDB020343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.088 -1.973 -1.398 0.00 0.00 +0.408 C ATOM 2 N LIG 1 -4.134 -1.043 -0.999 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -3.395 -1.305 0.253 0.00 0.00 +0.143 C ATOM 4 C LIG 1 -2.873 -0.001 0.883 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -2.124 0.790 -0.120 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -0.824 0.332 -0.423 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -0.449 -0.780 -0.049 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -2.978 1.165 -1.248 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -3.527 -0.095 -1.948 0.00 0.00 +0.130 C ATOM 10 O LIG 1 -5.492 -2.872 -0.666 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.134 -0.137 2.241 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -2.682 -1.043 3.127 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -3.573 -1.472 2.929 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -1.191 0.591 2.555 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -2.199 -1.164 4.486 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -3.228 -0.567 5.394 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -3.003 1.005 6.040 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -4.495 0.947 6.872 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -5.156 -0.243 6.669 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -4.425 -1.119 5.816 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 -5.520 -1.760 -2.702 0.00 0.00 -0.410 OA BRANCH 21 28 ATOM 22 C LIG 1 -9.651 -5.260 -4.475 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -8.601 -4.303 -3.974 0.00 0.00 -0.046 A ATOM 24 C LIG 1 -8.939 -3.085 -3.334 0.00 0.00 -0.026 A ATOM 25 C LIG 1 -10.377 -2.674 -3.139 0.00 0.00 +0.045 C ATOM 26 C LIG 1 -7.898 -2.231 -2.908 0.00 0.00 +0.086 A ATOM 27 CL LIG 1 -8.245 -0.692 -2.185 0.00 0.00 -0.079 Cl ATOM 28 C LIG 1 -6.562 -2.612 -3.087 0.00 0.00 +0.152 A ATOM 29 C LIG 1 -6.229 -3.806 -3.716 0.00 0.00 +0.048 A ATOM 30 C LIG 1 -7.248 -4.649 -4.152 0.00 0.00 +0.007 A ENDBRANCH 21 28 ENDBRANCH 1 21 BRANCH 6 31 ATOM 31 C LIG 1 0.067 1.312 -1.257 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 1.402 0.742 -1.561 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 1.894 1.332 -2.226 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 2.259 0.475 -0.393 0.00 0.00 +0.054 C ATOM 35 C LIG 1 3.393 1.513 -0.250 0.00 0.00 +0.019 C ATOM 36 C LIG 1 4.663 1.081 -0.977 0.00 0.00 +0.010 C ATOM 37 C LIG 1 5.255 -0.205 -0.362 0.00 0.00 -0.015 C ATOM 38 C LIG 1 6.298 0.100 0.726 0.00 0.00 +0.091 C ATOM 39 N LIG 1 7.041 -1.157 0.813 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 7.254 -1.601 -0.570 0.00 0.00 +0.085 C ATOM 41 C LIG 1 6.127 -0.960 -1.384 0.00 0.00 +0.023 C ATOM 42 C LIG 1 4.136 -1.131 0.198 0.00 0.00 +0.010 C ATOM 43 C LIG 1 2.826 -0.951 -0.566 0.00 0.00 +0.019 C BRANCH 39 44 ATOM 44 C LIG 1 8.279 -1.023 1.582 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 C LIG 1 8.974 -2.346 1.826 0.00 0.00 -0.033 A ATOM 46 C LIG 1 8.316 -3.378 2.511 0.00 0.00 +0.005 A ATOM 47 C LIG 1 8.958 -4.594 2.751 0.00 0.00 +0.000 A ATOM 48 C LIG 1 10.265 -4.790 2.312 0.00 0.00 +0.000 A ATOM 49 C LIG 1 10.931 -3.772 1.631 0.00 0.00 +0.000 A ATOM 50 C LIG 1 10.290 -2.555 1.390 0.00 0.00 +0.005 A ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 51 ATOM 51 C LIG 1 0.114 2.724 -0.634 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 0.592 3.796 -1.623 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 0.720 5.189 -0.993 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C LIG 1 -0.637 5.810 -0.625 0.00 0.00 +0.084 C BRANCH 54 55 ATOM 55 N LIG 1 -0.611 7.178 -0.088 0.00 0.00 -0.308 NA ATOM 56 C LIG 1 -0.110 8.161 -1.042 0.00 0.00 +0.104 C ATOM 57 C LIG 1 0.096 7.272 1.187 0.00 0.00 +0.104 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 31 51 ENDBRANCH 6 31 TORSDOF 15