REMARK Name = BDB030698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.811 -0.685 1.023 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.448 0.400 0.184 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.125 0.856 0.157 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.147 0.255 0.966 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.501 -0.811 1.800 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -1.820 -1.275 1.822 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.640 -5.081 1.316 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.833 -3.635 1.394 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.969 -3.051 2.443 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.757 -1.529 2.286 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.139 -1.178 0.986 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.279 -2.223 -0.062 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.617 -2.981 0.084 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 1.189 0.735 0.930 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.564 1.768 0.134 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.859 1.990 0.306 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.326 1.090 1.227 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.282 0.287 1.633 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.710 1.031 1.665 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.517 1.976 1.069 0.00 0.00 -0.310 N ATOM 21 H LIG 1 5.085 2.586 0.380 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.114 0.209 2.481 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.936 2.066 1.325 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.751 1.021 0.559 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.703 1.256 -0.959 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.488 0.339 -1.788 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.937 0.344 -1.528 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.447 -0.959 -0.891 0.00 0.00 +0.175 C ATOM 29 O LIG 1 10.162 -2.124 -1.677 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 8.961 -2.002 -2.454 0.00 0.00 +0.175 C ATOM 31 C LIG 1 7.943 -1.029 -1.839 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 -3.489 0.984 -0.571 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.417 0.610 -0.352 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -3.426 2.009 -1.487 0.00 0.00 +0.252 C ATOM 35 O LIG 1 -2.405 2.585 -1.849 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.720 2.416 -2.113 0.00 0.00 +0.076 A ATOM 37 C LIG 1 -6.009 2.142 -1.600 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -7.111 2.569 -2.360 0.00 0.00 +0.064 A ATOM 39 C LIG 1 -6.896 3.236 -3.555 0.00 0.00 +0.131 A ATOM 40 CL LIG 1 -8.215 3.780 -4.507 0.00 0.00 -0.062 Cl ATOM 41 N LIG 1 -5.686 3.520 -4.061 0.00 0.00 -0.243 NA ATOM 42 C LIG 1 -4.627 3.104 -3.325 0.00 0.00 +0.127 A BRANCH 37 43 ATOM 43 N LIG 1 -6.186 1.496 -0.351 0.00 0.00 -0.335 N ATOM 44 C LIG 1 -6.043 2.448 0.767 0.00 0.00 +0.129 C ATOM 45 C LIG 1 -7.360 0.624 -0.220 0.00 0.00 +0.129 C ENDBRANCH 37 43 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 10