REMARK Name = BDB049114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.122 -1.809 -0.146 0.00 0.00 +0.111 A ATOM 2 N LIG 1 1.035 -0.970 0.949 0.00 0.00 -0.323 N ATOM 3 C LIG 1 2.046 -0.036 0.857 0.00 0.00 +0.069 A ATOM 4 C LIG 1 2.704 -0.364 -0.322 0.00 0.00 +0.090 A ATOM 5 C LIG 1 3.808 0.398 -0.736 0.00 0.00 +0.038 A ATOM 6 C LIG 1 4.240 1.489 0.041 0.00 0.00 -0.016 A ATOM 7 C LIG 1 3.544 1.788 1.226 0.00 0.00 +0.010 A ATOM 8 C LIG 1 2.440 1.039 1.659 0.00 0.00 +0.028 A ATOM 9 N LIG 1 2.125 -1.449 -0.923 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.395 2.301 -0.382 0.00 0.00 -0.018 A ATOM 11 C LIG 1 6.465 2.551 0.493 0.00 0.00 +0.012 A ATOM 12 C LIG 1 7.559 3.324 0.091 0.00 0.00 +0.046 A ATOM 13 C LIG 1 7.593 3.853 -1.191 0.00 0.00 +0.117 A ATOM 14 C LIG 1 6.551 3.624 -2.081 0.00 0.00 +0.046 A ATOM 15 C LIG 1 5.459 2.850 -1.676 0.00 0.00 +0.012 A BRANCH 13 16 ATOM 16 O LIG 1 8.677 4.601 -1.542 0.00 0.00 -0.507 OA ATOM 17 H LIG 1 8.572 4.883 -2.466 0.00 0.00 +0.292 HD ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 18 ATOM 18 C LIG 1 0.177 -2.944 -0.402 0.00 0.00 +0.074 C BRANCH 18 20 ATOM 19 C LIG 1 -0.302 -5.026 -1.738 0.00 0.00 +0.004 C ATOM 20 C LIG 1 0.669 -3.879 -1.508 0.00 0.00 +0.004 C ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 2 21 ATOM 21 C LIG 1 0.070 -1.069 2.036 0.00 0.00 +0.158 C BRANCH 21 22 ATOM 22 C LIG 1 -1.325 -0.668 1.618 0.00 0.00 -0.028 A ATOM 23 C LIG 1 -2.410 -1.498 1.927 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -3.708 -1.146 1.544 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -3.959 0.042 0.843 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -2.872 0.885 0.564 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -1.574 0.539 0.951 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 -5.320 0.395 0.402 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -6.103 -0.429 -0.435 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -7.415 -0.068 -0.782 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -7.956 1.132 -0.326 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -7.194 1.968 0.483 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.894 1.603 0.845 0.00 0.00 +0.009 A BRANCH 29 34 ATOM 34 C LIG 1 -5.618 -1.717 -0.985 0.00 0.00 +0.337 C ATOM 35 O LIG 1 -6.247 -2.755 -0.875 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 -4.468 -1.607 -1.680 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 -4.082 -0.711 -1.689 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 9