REMARK Name = BDB038787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.066 1.235 0.525 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.878 0.781 -0.934 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -3.013 0.315 -1.549 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -3.923 0.461 -1.126 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.779 0.821 -1.488 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.007 -0.151 -2.934 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C LIG 1 -4.094 0.639 -3.677 0.00 0.00 +0.231 C ATOM 8 O LIG 1 -4.997 1.244 -3.102 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.045 0.599 -5.040 0.00 0.00 -0.328 N ATOM 10 H LIG 1 -4.711 1.184 -5.530 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -3.192 0.363 -5.533 0.00 0.00 +0.145 HD ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 -3.303 -1.655 -3.032 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 -2.294 -2.516 -2.306 0.00 0.00 -0.045 A ATOM 14 C LIG 1 -1.000 -2.687 -2.817 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.067 -3.469 -2.133 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.416 -4.086 -0.934 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -1.698 -3.920 -0.414 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -2.633 -3.140 -1.097 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 20 ATOM 19 C LIG 1 -0.483 1.154 2.428 0.00 0.00 +0.230 C ATOM 20 N LIG 1 -0.730 1.387 1.098 0.00 0.00 -0.302 N ATOM 21 H LIG 1 0.036 1.374 0.429 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -1.383 1.028 3.255 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 1.016 1.059 2.796 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 1.194 1.520 4.189 0.00 0.00 -0.320 NA ATOM 25 H LIG 1 0.832 2.472 4.261 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 0.556 0.972 4.774 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.524 -0.386 2.672 0.00 0.00 +0.029 C BRANCH 27 28 ATOM 28 C LIG 1 1.634 -0.864 1.217 0.00 0.00 +0.023 C BRANCH 28 29 ATOM 29 C LIG 1 2.183 -2.285 1.094 0.00 0.00 +0.115 C BRANCH 29 30 ATOM 30 N LIG 1 3.551 -2.354 1.577 0.00 0.00 -0.356 N ATOM 31 H LIG 1 4.137 -1.599 1.247 0.00 0.00 +0.162 HD BRANCH 30 32 ATOM 32 C LIG 1 4.229 -3.535 1.599 0.00 0.00 +0.192 C ATOM 33 N LIG 1 3.650 -4.649 1.306 0.00 0.00 -0.268 NA ATOM 34 H LIG 1 4.314 -5.413 1.398 0.00 0.00 +0.190 HD BRANCH 32 36 ATOM 35 C LIG 1 5.902 -2.571 3.104 0.00 0.00 +0.145 C ATOM 36 N LIG 1 5.556 -3.383 1.931 0.00 0.00 -0.349 N ATOM 37 C LIG 1 6.513 -4.455 1.672 0.00 0.00 +0.145 C ENDBRANCH 32 36 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 1 38 ATOM 38 C LIG 1 -2.934 2.495 0.659 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 -2.444 3.690 -0.130 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -1.400 4.489 0.360 0.00 0.00 +0.040 A ATOM 41 C LIG 1 -0.931 5.581 -0.390 0.00 0.00 +0.168 A ATOM 42 C LIG 1 -1.511 5.886 -1.628 0.00 0.00 +0.147 A ATOM 43 C LIG 1 -2.553 5.097 -2.111 0.00 0.00 +0.048 A ATOM 44 C LIG 1 -3.017 4.007 -1.369 0.00 0.00 +0.007 A BRANCH 41 45 ATOM 45 N LIG 1 0.172 6.380 0.145 0.00 0.00 +0.060 N ATOM 46 O LIG 1 0.530 7.373 -0.510 0.00 0.00 -0.126 OA ATOM 47 O LIG 1 0.690 6.022 1.212 0.00 0.00 -0.126 OA ENDBRANCH 41 45 BRANCH 42 48 ATOM 48 O LIG 1 -1.141 6.923 -2.442 0.00 0.00 -0.504 OA ATOM 49 H LIG 1 -0.422 7.438 -2.019 0.00 0.00 +0.292 HD ENDBRANCH 42 48 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 18