REMARK Name = BDB011389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.850 0.430 -0.624 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.930 -0.409 0.012 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.272 0.238 -0.004 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.657 -0.043 0.445 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.308 1.270 0.108 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.394 2.158 -0.538 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.570 3.284 -0.973 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.136 1.466 -0.569 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.188 1.611 -0.973 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.634 1.583 0.425 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.264 2.686 -0.028 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.586 2.984 0.275 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.163 4.197 -0.288 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.382 2.156 1.068 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.560 2.384 1.330 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.687 0.944 1.600 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.565 -0.119 2.633 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.405 0.701 1.290 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.272 -1.226 -0.291 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.561 -2.409 0.408 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -3.106 -3.507 -0.256 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -3.360 -4.618 0.450 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.373 -3.453 -1.621 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -4.040 -4.809 -2.442 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -3.092 -2.288 -2.331 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -2.543 -1.183 -1.672 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 30 ATOM 27 C LIG 1 5.860 -0.401 -1.411 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.595 0.252 -0.270 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 4.294 0.514 -0.030 0.00 0.00 +0.230 A ATOM 30 C LIG 1 3.258 0.130 -0.868 0.00 0.00 +0.078 A ATOM 31 C LIG 1 3.665 -0.515 -2.017 0.00 0.00 +0.131 A ATOM 32 N LIG 1 4.949 -0.804 -2.307 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 8.106 -0.233 -0.795 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.160 -0.717 -1.737 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.954 1.179 1.136 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 5.077 1.604 1.900 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.143 -1.736 0.593 0.00 0.00 +0.081 C ATOM 38 C LIG 1 2.258 -1.794 1.637 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.300 -2.820 -0.472 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6