REMARK Name = BDB043668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.382 -2.410 0.386 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.709 -1.280 -0.313 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.100 -2.214 -0.270 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.344 -1.153 -0.149 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.271 -0.109 -0.387 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.494 -0.235 -0.972 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 3.789 0.064 -0.185 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 5.047 -0.792 -0.477 0.00 0.00 -0.009 C ATOM 9 C LIG 1 6.249 -0.275 0.340 0.00 0.00 +0.003 C ATOM 10 C LIG 1 6.170 -0.632 1.825 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.949 -2.126 2.043 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.758 -2.650 1.247 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.883 -2.298 -0.232 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.687 -0.517 -2.487 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 2.506 2.424 -4.596 0.00 0.00 -0.264 N ATOM 16 C LIG 1 3.035 1.444 -5.401 0.00 0.00 +0.403 C ATOM 17 O LIG 1 3.163 1.484 -6.612 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 3.381 0.360 -4.638 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 3.209 0.712 -3.248 0.00 0.00 +0.225 C ATOM 20 C LIG 1 2.253 1.890 -3.291 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 0.361 3.321 -5.452 0.00 0.00 +0.024 C ATOM 22 C LIG 1 1.819 3.593 -5.111 0.00 0.00 +0.108 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 1.442 -0.946 -3.076 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 1.592 -0.997 -4.041 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 -1.708 -1.939 0.798 0.00 0.00 -0.303 N ATOM 26 H LIG 1 -2.091 -1.227 0.180 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 -2.071 -1.889 2.125 0.00 0.00 +0.217 C ATOM 28 O LIG 1 -1.466 -2.506 2.997 0.00 0.00 -0.275 OA BRANCH 27 29 ATOM 29 C LIG 1 -3.265 -0.990 2.433 0.00 0.00 +0.088 C BRANCH 29 30 ATOM 30 C LIG 1 -4.511 -1.502 1.683 0.00 0.00 +0.048 C BRANCH 30 31 ATOM 31 C LIG 1 -5.771 -0.707 1.927 0.00 0.00 -0.047 A ATOM 32 C LIG 1 -6.346 0.051 0.897 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -7.503 0.798 1.125 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.098 0.794 2.385 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.537 0.041 3.415 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.382 -0.709 3.187 0.00 0.00 +0.003 A ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 -2.888 0.460 2.067 0.00 0.00 +0.109 C BRANCH 37 38 ATOM 38 C LIG 1 -3.421 1.506 3.034 0.00 0.00 +0.216 C ATOM 39 N LIG 1 -3.326 2.830 2.615 0.00 0.00 -0.297 N ATOM 40 C LIG 1 -3.768 3.870 3.549 0.00 0.00 +0.136 C ATOM 41 C LIG 1 -4.164 5.155 2.817 0.00 0.00 +0.179 C ATOM 42 O LIG 1 -3.115 5.603 1.944 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -2.831 4.603 0.956 0.00 0.00 +0.179 C ATOM 44 C LIG 1 -2.365 3.297 1.610 0.00 0.00 +0.136 C ATOM 45 O LIG 1 -3.895 1.201 4.128 0.00 0.00 -0.276 OA ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 -0.522 -3.502 -0.681 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.717 -4.309 -0.875 0.00 0.00 +0.038 A ATOM 48 N LIG 1 1.212 -5.155 0.084 0.00 0.00 -0.282 N ATOM 49 H LIG 1 0.831 -5.367 1.003 0.00 0.00 +0.189 HD ATOM 50 N LIG 1 2.373 -5.730 -0.271 0.00 0.00 -0.182 NA ATOM 51 C LIG 1 2.567 -5.318 -1.525 0.00 0.00 +0.134 A ATOM 52 C LIG 1 1.571 -4.424 -1.952 0.00 0.00 +0.044 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 16