REMARK Name = BDB007266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.125 0.272 1.916 0.00 0.00 -0.258 N ATOM 2 C LIG 1 -3.829 -0.157 0.685 0.00 0.00 +0.142 C ATOM 3 C LIG 1 -4.993 0.768 0.360 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -5.746 1.306 1.406 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -6.857 2.124 1.137 0.00 0.00 +0.053 A ATOM 6 C LIG 1 -7.217 2.425 -0.179 0.00 0.00 +0.162 A ATOM 7 C LIG 1 -6.465 1.869 -1.223 0.00 0.00 +0.163 A ATOM 8 C LIG 1 -5.362 0.954 2.811 0.00 0.00 +0.132 C ATOM 9 C LIG 1 -5.348 1.074 -0.960 0.00 0.00 +0.055 A ATOM 10 C LIG 1 -3.869 0.732 3.014 0.00 0.00 +0.225 C ATOM 11 O LIG 1 -3.412 0.902 4.147 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -4.245 -1.636 0.683 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -4.392 -2.394 1.858 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -4.783 -3.737 1.805 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.031 -4.342 0.577 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.516 -5.991 0.512 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.884 -3.618 -0.601 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.492 -2.277 -0.548 0.00 0.00 +0.007 A ENDBRANCH 2 12 BRANCH 1 22 ATOM 19 C LIG 1 1.113 -0.190 2.192 0.00 0.00 +0.121 A ATOM 20 N LIG 1 0.458 0.603 3.059 0.00 0.00 -0.238 NA ATOM 21 C LIG 1 -0.895 0.727 2.949 0.00 0.00 +0.136 A ATOM 22 C LIG 1 -1.691 0.090 1.999 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -0.989 -0.730 1.113 0.00 0.00 +0.028 A ATOM 24 C LIG 1 0.401 -0.872 1.210 0.00 0.00 +0.045 A BRANCH 19 25 ATOM 25 N LIG 1 2.511 -0.353 2.300 0.00 0.00 -0.318 N ATOM 26 C LIG 1 3.025 0.193 3.561 0.00 0.00 +0.130 C BRANCH 25 27 ATOM 27 C LIG 1 3.256 0.069 1.100 0.00 0.00 +0.109 C BRANCH 27 31 ATOM 28 C LIG 1 6.620 -0.265 0.126 0.00 0.00 +0.059 C ATOM 29 C LIG 1 6.370 -1.706 0.593 0.00 0.00 +0.019 C ATOM 30 C LIG 1 4.954 -1.875 1.157 0.00 0.00 +0.006 C ATOM 31 C LIG 1 3.856 -1.148 0.353 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.368 -0.735 -1.033 0.00 0.00 +0.006 C ATOM 33 C LIG 1 5.625 0.138 -0.988 0.00 0.00 +0.019 C BRANCH 28 38 ATOM 34 N LIG 1 9.790 -0.142 -1.606 0.00 0.00 -0.288 N ATOM 35 C LIG 1 9.663 1.206 -1.315 0.00 0.00 +0.231 C ATOM 36 O LIG 1 10.391 2.113 -1.685 0.00 0.00 -0.274 OA ATOM 37 C LIG 1 8.400 1.349 -0.492 0.00 0.00 +0.182 C ATOM 38 N LIG 1 8.030 -0.041 -0.186 0.00 0.00 -0.275 NA ATOM 39 C LIG 1 8.626 -0.878 -1.214 0.00 0.00 +0.195 C BRANCH 34 41 ATOM 40 C LIG 1 10.264 -0.580 -3.988 0.00 0.00 +0.024 C ATOM 41 C LIG 1 10.755 -0.664 -2.552 0.00 0.00 +0.106 C ENDBRANCH 34 41 ENDBRANCH 28 38 ENDBRANCH 27 31 ENDBRANCH 25 27 ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 6 42 ATOM 42 O LIG 1 -8.267 3.226 -0.541 0.00 0.00 -0.491 OA ATOM 43 C LIG 1 -8.914 3.961 0.490 0.00 0.00 +0.277 C ENDBRANCH 6 42 BRANCH 7 44 ATOM 44 O LIG 1 -6.734 2.125 -2.544 0.00 0.00 -0.486 OA BRANCH 44 45 ATOM 45 C LIG 1 -7.926 1.460 -2.997 0.00 0.00 +0.167 C ATOM 46 C LIG 1 -8.716 2.451 -3.848 0.00 0.00 +0.051 C ATOM 47 C LIG 1 -7.514 0.252 -3.834 0.00 0.00 +0.051 C ENDBRANCH 44 45 ENDBRANCH 7 44 TORSDOF 10