REMARK Name = BDB040328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.326 0.433 1.507 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.605 1.819 1.395 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.651 2.730 0.905 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.414 2.214 0.527 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.774 2.910 -0.054 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.741 1.837 -0.248 0.00 0.00 -0.263 N ATOM 7 C LIG 1 1.222 0.606 0.170 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.706 -0.511 0.178 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.142 0.857 0.650 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.066 -0.051 1.135 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.021 2.069 -0.825 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.946 1.030 -1.018 0.00 0.00 +0.027 A ATOM 13 C LIG 1 5.216 1.216 -1.615 0.00 0.00 -0.036 A ATOM 14 C LIG 1 5.538 2.533 -1.992 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.647 3.588 -1.804 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.399 3.355 -1.228 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.276 -0.026 -1.831 0.00 0.00 +0.045 C ATOM 18 C LIG 1 6.908 -0.067 -3.277 0.00 0.00 +0.090 C ATOM 19 C LIG 1 5.796 -1.058 -3.683 0.00 0.00 +0.251 C ATOM 20 F LIG 1 4.706 -0.494 -4.251 0.00 0.00 -0.206 F ATOM 21 F LIG 1 6.177 -2.063 -4.502 0.00 0.00 -0.206 F ATOM 22 C LIG 1 5.651 -1.425 -2.194 0.00 0.00 +0.090 C BRANCH 17 23 ATOM 23 C LIG 1 7.235 -0.022 -0.620 0.00 0.00 +0.244 C ATOM 24 F LIG 1 6.453 -0.088 0.503 0.00 0.00 -0.236 F BRANCH 23 25 ATOM 25 C LIG 1 8.280 -1.086 -0.545 0.00 0.00 +0.168 A ATOM 26 N LIG 1 8.795 -1.584 0.628 0.00 0.00 -0.318 N ATOM 27 C LIG 1 8.458 -1.206 1.975 0.00 0.00 +0.151 C ATOM 28 C LIG 1 9.720 -2.517 0.275 0.00 0.00 +0.224 A ATOM 29 N LIG 1 9.796 -2.584 -1.033 0.00 0.00 -0.138 NA ATOM 30 N LIG 1 8.903 -1.677 -1.546 0.00 0.00 -0.132 NA ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 31 ATOM 31 C LIG 1 -1.956 4.197 0.767 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -2.000 4.595 -0.534 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -3.139 4.572 1.322 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -1.004 4.975 1.357 0.00 0.00 -0.166 F ENDBRANCH 3 31 BRANCH 1 35 ATOM 35 C LIG 1 -3.400 -0.518 2.011 0.00 0.00 +0.120 C BRANCH 35 39 ATOM 36 N LIG 1 -6.668 -0.722 -0.740 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 -6.978 -0.937 0.693 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -5.768 -1.308 1.633 0.00 0.00 +0.074 C ATOM 39 N LIG 1 -4.581 -0.555 1.151 0.00 0.00 -0.293 NA ATOM 40 C LIG 1 -4.242 -0.990 -0.229 0.00 0.00 +0.100 C ATOM 41 C LIG 1 -5.442 -1.435 -1.104 0.00 0.00 +0.100 C BRANCH 38 42 ATOM 42 C LIG 1 -6.144 -1.146 3.151 0.00 0.00 +0.001 C ATOM 43 C LIG 1 -7.627 -1.419 3.460 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -5.333 -2.092 4.057 0.00 0.00 +0.009 C ENDBRANCH 38 42 BRANCH 36 46 ATOM 45 C LIG 1 -7.667 -0.530 -3.015 0.00 0.00 +0.020 C ATOM 46 C LIG 1 -7.819 -1.042 -1.587 0.00 0.00 +0.081 C ENDBRANCH 36 46 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 9