REMARK Name = BDB030660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.384 -0.221 1.227 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.620 -0.932 0.024 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.558 -1.304 -0.802 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.240 -0.980 -0.437 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.001 -0.285 0.757 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -1.068 0.091 1.581 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.523 1.722 4.521 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.644 1.141 3.513 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.771 2.152 2.896 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.906 1.573 1.744 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.499 0.168 2.001 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.443 -0.176 3.430 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.844 0.024 4.071 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.835 -1.363 -1.284 0.00 0.00 -0.219 N ATOM 15 N LIG 1 0.637 -2.039 -2.438 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 1.811 -2.245 -3.017 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.789 -1.706 -2.223 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.185 -1.139 -1.117 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.204 -1.754 -2.582 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.076 -1.320 -1.596 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.722 -1.237 -0.654 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.600 -2.151 -3.674 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.511 -1.437 -1.761 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.266 -0.390 -0.946 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.072 1.023 -1.517 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 7.688 2.064 -0.678 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.159 1.911 -0.584 0.00 0.00 +0.112 C ATOM 28 C LIG 1 9.859 3.239 -0.254 0.00 0.00 +0.175 C ATOM 29 O LIG 1 9.685 4.224 -1.280 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 8.452 4.077 -1.997 0.00 0.00 +0.175 C ATOM 31 C LIG 1 7.343 3.422 -1.160 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -3.977 -1.228 -0.230 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.565 -0.919 0.541 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -4.528 -1.912 -1.286 0.00 0.00 +0.248 C ATOM 35 O LIG 1 -3.924 -2.429 -2.217 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -6.015 -2.039 -1.259 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -6.596 -3.137 -1.909 0.00 0.00 +0.048 A ATOM 38 C LIG 1 -7.989 -3.267 -1.915 0.00 0.00 +0.162 A ATOM 39 C LIG 1 -8.804 -2.334 -1.285 0.00 0.00 +0.153 A ATOM 40 F LIG 1 -10.136 -2.469 -1.254 0.00 0.00 -0.203 F ATOM 41 C LIG 1 -8.231 -1.238 -0.648 0.00 0.00 +0.041 A ATOM 42 C LIG 1 -6.840 -1.084 -0.638 0.00 0.00 +0.016 A BRANCH 38 43 ATOM 43 N LIG 1 -8.594 -4.399 -2.579 0.00 0.00 +0.059 N ATOM 44 O LIG 1 -8.098 -5.511 -2.355 0.00 0.00 -0.126 OA ATOM 45 O LIG 1 -9.544 -4.178 -3.340 0.00 0.00 -0.126 OA ENDBRANCH 38 43 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 10