REMARK Name = BDB045270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.129 -0.517 -0.496 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.116 -1.908 -0.291 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -0.883 0.165 -0.648 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 3.439 0.879 0.603 0.00 0.00 +0.163 A ATOM 5 C LIG 1 3.858 1.559 -0.551 0.00 0.00 +0.162 A ATOM 6 C LIG 1 3.019 1.589 -1.670 0.00 0.00 +0.050 A ATOM 7 C LIG 1 1.795 0.914 -1.644 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.424 0.191 -0.506 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.234 0.180 0.629 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 5.064 2.209 -0.490 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 5.809 2.202 -1.703 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 4.245 0.823 1.712 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 3.984 1.942 2.566 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 5.193 2.184 3.459 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 6.439 2.532 2.654 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 8.685 3.205 2.901 0.00 0.00 +0.193 C ATOM 17 O LIG 1 7.480 2.869 3.573 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 1.265 -2.761 -0.679 0.00 0.00 +0.070 C ATOM 19 C LIG 1 1.475 -3.944 0.264 0.00 0.00 +0.028 C ATOM 20 C LIG 1 1.139 -3.223 -2.134 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -1.219 -2.520 -0.209 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 -1.910 -2.245 1.131 0.00 0.00 +0.038 C ATOM 23 C LIG 1 -3.377 -2.682 1.172 0.00 0.00 +0.073 C ATOM 24 C LIG 1 -3.654 -2.742 2.685 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -2.363 -3.032 3.336 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -2.399 -3.933 3.813 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -1.338 -3.063 2.283 0.00 0.00 +0.087 C BRANCH 23 28 ATOM 28 N LIG 1 -4.326 -1.942 0.339 0.00 0.00 -0.308 NA ATOM 29 H LIG 1 -4.011 -1.954 -0.631 0.00 0.00 +0.123 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.527 -0.544 0.719 0.00 0.00 +0.116 C BRANCH 30 31 ATOM 31 C LIG 1 -5.263 0.189 -0.380 0.00 0.00 -0.033 A ATOM 32 C LIG 1 -4.555 0.966 -1.308 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -5.217 1.629 -2.354 0.00 0.00 -0.018 A ATOM 34 C LIG 1 -6.618 1.498 -2.482 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -7.277 2.158 -3.532 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -6.564 2.944 -4.439 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -5.185 3.075 -4.311 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -7.320 0.711 -1.556 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -4.514 2.421 -3.276 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -6.650 0.063 -0.517 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 13