REMARK Name = BDB013903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.681 -0.520 0.312 0.00 0.00 +0.160 C ATOM 2 C LIG 1 -1.583 -1.335 -0.356 0.00 0.00 +0.240 C ATOM 3 O LIG 1 -1.432 -1.229 -1.583 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.781 -2.167 0.426 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -0.871 -2.394 1.854 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -2.018 -2.231 2.660 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -1.919 -2.479 4.058 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -0.737 -2.881 4.668 0.00 0.00 +0.000 A ATOM 9 C LIG 1 0.388 -3.047 3.890 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.425 -1.858 2.251 0.00 0.00 +0.039 C ATOM 11 C LIG 1 0.317 -2.809 2.515 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -3.711 -1.513 0.810 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -3.994 1.476 -0.353 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -3.248 0.375 -0.695 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -2.909 0.243 -1.644 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -4.340 1.693 0.809 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -4.447 2.367 -1.540 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -3.264 2.828 -2.387 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -6.278 3.944 -1.817 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -5.136 3.561 -1.001 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -5.458 3.332 -0.054 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 0.218 -2.933 -0.334 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 1.559 -2.307 -0.745 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.067 -1.008 -0.380 0.00 0.00 -0.010 A ATOM 25 C LIG 1 3.327 -0.608 -0.899 0.00 0.00 -0.017 A ATOM 26 C LIG 1 3.879 0.652 -0.597 0.00 0.00 +0.019 A ATOM 27 C LIG 1 3.234 1.580 0.230 0.00 0.00 +0.008 A ATOM 28 C LIG 1 2.005 1.200 0.761 0.00 0.00 +0.011 A ATOM 29 C LIG 1 4.061 -1.461 -1.726 0.00 0.00 +0.012 A ATOM 30 C LIG 1 3.586 -2.721 -2.061 0.00 0.00 +0.046 A ATOM 31 C LIG 1 1.445 -0.054 0.465 0.00 0.00 +0.009 A ATOM 32 C LIG 1 2.350 -3.148 -1.583 0.00 0.00 +0.125 A BRANCH 27 33 ATOM 33 C LIG 1 3.883 2.881 0.495 0.00 0.00 +0.109 A ATOM 34 S LIG 1 3.101 4.136 1.384 0.00 0.00 -0.075 S ATOM 35 C LIG 1 4.470 5.140 1.186 0.00 0.00 +0.070 A ATOM 36 C LIG 1 5.440 4.479 0.461 0.00 0.00 +0.046 A ATOM 37 C LIG 1 6.774 5.002 0.075 0.00 0.00 +0.066 C ATOM 38 N LIG 1 5.096 3.196 0.074 0.00 0.00 -0.244 NA ENDBRANCH 27 33 BRANCH 32 39 ATOM 39 O LIG 1 1.825 -4.390 -1.861 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 2.480 -5.183 -2.843 0.00 0.00 +0.277 C ENDBRANCH 32 39 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7