REMARK Name = BDB040761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.567 1.777 2.644 0.00 0.00 +0.111 C ATOM 2 C LIG 1 2.075 1.499 2.795 0.00 0.00 +0.129 C ATOM 3 N LIG 1 2.078 1.161 1.399 0.00 0.00 -0.326 N ATOM 4 C LIG 1 0.667 0.882 1.394 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.084 0.472 0.693 0.00 0.00 +0.035 A ATOM 6 C LIG 1 4.416 0.511 1.117 0.00 0.00 +0.062 A ATOM 7 C LIG 1 5.411 -0.163 0.407 0.00 0.00 +0.132 A ATOM 8 F LIG 1 6.673 -0.068 0.848 0.00 0.00 -0.205 F ATOM 9 C LIG 1 5.125 -0.896 -0.744 0.00 0.00 +0.035 A ATOM 10 C LIG 1 3.796 -0.907 -1.171 0.00 0.00 +0.132 A ATOM 11 F LIG 1 3.467 -1.566 -2.292 0.00 0.00 -0.205 F ATOM 12 C LIG 1 2.789 -0.239 -0.474 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 6.176 -1.636 -1.544 0.00 0.00 +0.111 C ATOM 14 C LIG 1 7.247 -2.297 -0.686 0.00 0.00 +0.227 C ATOM 15 O LIG 1 7.003 -3.246 0.058 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 8.512 -1.764 -0.741 0.00 0.00 -0.256 N ATOM 17 H LIG 1 9.196 -2.203 -0.140 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 8.900 -0.577 -1.306 0.00 0.00 +0.219 C ATOM 19 O LIG 1 10.027 -0.124 -1.119 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 7.857 0.167 -2.103 0.00 0.00 +0.097 C ATOM 21 C LIG 1 6.802 -0.780 -2.650 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 -1.642 1.163 3.683 0.00 0.00 +0.401 C ATOM 23 N LIG 1 -0.281 1.259 3.732 0.00 0.00 -0.275 N ATOM 24 H LIG 1 0.114 0.883 4.585 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 -2.295 0.684 4.599 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 -2.156 1.644 2.524 0.00 0.00 -0.444 OA BRANCH 26 29 ATOM 27 N LIG 1 -5.065 0.698 1.210 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -4.155 0.102 2.165 0.00 0.00 +0.154 C ATOM 29 C LIG 1 -3.590 1.512 2.408 0.00 0.00 +0.212 C ATOM 30 C LIG 1 -4.174 1.820 1.020 0.00 0.00 +0.154 C BRANCH 27 40 ATOM 31 C LIG 1 -7.145 1.775 -0.563 0.00 0.00 +0.152 C ATOM 32 N LIG 1 -6.494 0.496 -0.694 0.00 0.00 -0.315 N ATOM 33 C LIG 1 -6.746 -0.437 -1.673 0.00 0.00 +0.070 A ATOM 34 C LIG 1 -5.936 -1.514 -1.326 0.00 0.00 +0.091 A ATOM 35 C LIG 1 -5.949 -2.672 -2.117 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -6.780 -2.711 -3.244 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -7.582 -1.618 -3.575 0.00 0.00 +0.002 A ATOM 38 N LIG 1 -5.212 -1.242 -0.194 0.00 0.00 -0.214 NA ATOM 39 C LIG 1 -7.584 -0.455 -2.796 0.00 0.00 +0.028 A ATOM 40 C LIG 1 -5.540 -0.019 0.157 0.00 0.00 +0.199 A ENDBRANCH 27 40 ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 6