REMARK Name = BDB021408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.074 -0.115 0.952 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.569 1.154 0.638 0.00 0.00 +0.018 A ATOM 3 C LIG 1 0.279 1.298 0.100 0.00 0.00 -0.027 A ATOM 4 C LIG 1 -0.303 2.655 -0.288 0.00 0.00 +0.007 C ATOM 5 C LIG 1 -1.834 2.595 -0.080 0.00 0.00 +0.119 C ATOM 6 N LIG 1 -2.460 1.452 -0.740 0.00 0.00 -0.294 N ATOM 7 C LIG 1 -1.838 0.210 -0.741 0.00 0.00 +0.247 C ATOM 8 O LIG 1 -2.331 -0.798 -1.234 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.032 2.947 -1.764 0.00 0.00 +0.017 C ATOM 10 C LIG 1 0.231 3.819 0.573 0.00 0.00 +0.017 C ATOM 11 C LIG 1 -0.486 0.133 -0.118 0.00 0.00 +0.041 A ATOM 12 C LIG 1 0.021 -1.134 0.213 0.00 0.00 +0.014 A ATOM 13 C LIG 1 1.296 -1.258 0.761 0.00 0.00 +0.014 A ENDROOT BRANCH 1 20 ATOM 14 C LIG 1 6.387 0.086 -0.772 0.00 0.00 +0.121 C ATOM 15 C LIG 1 6.471 0.089 0.770 0.00 0.00 +0.054 C ATOM 16 C LIG 1 5.721 -1.106 1.389 0.00 0.00 +0.079 C ATOM 17 N LIG 1 4.343 -1.059 0.936 0.00 0.00 -0.291 N ATOM 18 C LIG 1 4.371 -1.460 -0.465 0.00 0.00 +0.079 C ATOM 19 C LIG 1 5.303 -2.677 -0.424 0.00 0.00 +0.024 C ATOM 20 C LIG 1 3.426 -0.216 1.540 0.00 0.00 +0.247 C ATOM 21 O LIG 1 3.676 0.454 2.539 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 6.201 -2.442 0.807 0.00 0.00 +0.024 C ATOM 23 C LIG 1 4.977 -0.298 -1.271 0.00 0.00 +0.054 C BRANCH 14 25 ATOM 24 C LIG 1 8.070 1.732 -1.183 0.00 0.00 +0.194 C ATOM 25 O LIG 1 6.706 1.364 -1.333 0.00 0.00 -0.380 OA ENDBRANCH 14 25 ENDBRANCH 1 20 BRANCH 6 26 ATOM 26 C LIG 1 -3.735 1.642 -1.449 0.00 0.00 +0.141 C BRANCH 26 27 ATOM 27 C LIG 1 -5.005 1.814 -0.580 0.00 0.00 +0.149 C BRANCH 27 28 ATOM 28 C LIG 1 -5.755 0.520 -0.152 0.00 0.00 +0.088 C ATOM 29 N LIG 1 -6.236 -0.237 -1.338 0.00 0.00 -0.307 NA ATOM 30 H LIG 1 -7.256 -0.261 -1.297 0.00 0.00 +0.123 HD ATOM 31 C LIG 1 -5.781 -1.633 -1.361 0.00 0.00 +0.117 C ATOM 32 C LIG 1 -6.027 -2.327 -0.046 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -5.647 -1.652 1.125 0.00 0.00 -0.041 A ATOM 34 C LIG 1 -5.793 -2.269 2.370 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -6.334 -3.553 2.446 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.716 -4.224 1.284 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.559 -3.616 0.037 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -5.036 -0.284 0.962 0.00 0.00 +0.056 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 O LIG 1 -4.759 2.660 0.552 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -4.146 2.176 1.130 0.00 0.00 +0.210 HD ENDBRANCH 27 39 ENDBRANCH 26 27 ENDBRANCH 6 26 TORSDOF 6