REMARK Name = BDB036107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.110 0.580 1.648 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.281 1.473 0.962 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -2.316 2.800 1.235 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -3.186 3.171 2.185 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -3.980 2.347 2.893 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.929 1.021 2.630 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.363 1.008 -0.020 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.040 1.380 0.068 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.087 1.312 -1.476 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.888 2.432 -2.131 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.385 2.220 -1.861 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.758 0.806 -1.674 0.00 0.00 -0.302 NA ATOM 13 C LIG 1 1.942 -0.074 -2.514 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.475 -0.057 -2.063 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.429 1.566 -1.361 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 4.194 0.577 -1.883 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 C LIG 1 5.095 1.275 -0.838 0.00 0.00 +0.006 C ATOM 18 C LIG 1 4.751 0.932 0.637 0.00 0.00 -0.006 C ATOM 19 C LIG 1 5.101 -0.538 0.949 0.00 0.00 +0.011 C ATOM 20 C LIG 1 6.625 -0.791 0.742 0.00 0.00 -0.019 C ATOM 21 C LIG 1 7.280 0.516 0.209 0.00 0.00 -0.004 C ATOM 22 C LIG 1 7.092 1.650 1.236 0.00 0.00 +0.004 C ATOM 23 C LIG 1 7.292 -1.275 2.053 0.00 0.00 +0.081 C ATOM 24 C LIG 1 7.070 -2.765 2.010 0.00 0.00 +0.134 C ATOM 25 O LIG 1 7.245 -3.509 2.966 0.00 0.00 -0.297 OA ATOM 26 C LIG 1 6.615 -3.235 0.657 0.00 0.00 +0.075 C ATOM 27 C LIG 1 6.864 -1.996 -0.196 0.00 0.00 +0.015 C ATOM 28 C LIG 1 5.604 1.831 1.553 0.00 0.00 +0.004 C ATOM 29 C LIG 1 6.587 0.952 -1.099 0.00 0.00 +0.009 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 30 ATOM 30 O LIG 1 -3.102 -0.786 1.497 0.00 0.00 -0.434 OA BRANCH 30 32 ATOM 31 C LIG 1 -4.223 -1.004 -0.690 0.00 0.00 +0.082 A ATOM 32 C LIG 1 -3.209 -1.309 0.230 0.00 0.00 +0.143 A ATOM 33 C LIG 1 -2.251 -2.277 -0.099 0.00 0.00 +0.050 A ATOM 34 C LIG 1 -2.257 -2.873 -1.360 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -3.222 -2.502 -2.288 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -3.211 -3.057 -3.506 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -4.200 -1.568 -1.972 0.00 0.00 +0.055 A BRANCH 31 39 ATOM 38 N LIG 1 -6.360 -0.263 0.383 0.00 0.00 -0.292 N ATOM 39 C LIG 1 -5.251 0.010 -0.430 0.00 0.00 +0.251 C ATOM 40 O LIG 1 -5.051 1.096 -0.976 0.00 0.00 -0.270 OA BRANCH 38 42 ATOM 41 C LIG 1 -6.023 -2.272 1.875 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -6.853 -1.607 0.781 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -7.100 -2.550 -0.397 0.00 0.00 +0.028 C ENDBRANCH 38 42 BRANCH 38 44 ATOM 44 C LIG 1 -7.220 0.903 0.696 0.00 0.00 +0.070 C ATOM 45 C LIG 1 -8.426 0.966 -0.244 0.00 0.00 +0.028 C ATOM 46 C LIG 1 -7.650 0.974 2.164 0.00 0.00 +0.028 C ENDBRANCH 38 44 ENDBRANCH 31 39 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 8