REMARK Name = BDB011314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.892 0.851 0.741 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.036 -0.255 0.779 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.245 0.232 0.775 0.00 0.00 +0.060 A ATOM 4 C LIG 1 -1.641 -0.333 0.785 0.00 0.00 +0.106 C ATOM 5 N LIG 1 -2.429 0.977 0.666 0.00 0.00 -0.251 N ATOM 6 C LIG 1 -1.554 2.111 0.665 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.809 3.303 0.614 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.887 -0.949 2.184 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -0.221 1.589 0.718 0.00 0.00 +0.061 A ATOM 10 C LIG 1 1.107 2.004 0.710 0.00 0.00 +0.041 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -3.833 1.074 0.606 0.00 0.00 +0.056 A ATOM 12 C LIG 1 -4.491 2.253 0.585 0.00 0.00 +0.112 A ATOM 13 N LIG 1 -5.875 2.360 0.528 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.460 3.694 0.517 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.715 1.248 0.488 0.00 0.00 +0.270 A ATOM 16 O LIG 1 -7.941 1.315 0.449 0.00 0.00 -0.266 OA ATOM 17 C LIG 1 -6.006 -0.066 0.498 0.00 0.00 +0.107 A ATOM 18 CL LIG 1 -6.950 -1.506 0.432 0.00 0.00 -0.078 Cl ATOM 19 C LIG 1 -4.668 -0.118 0.553 0.00 0.00 +0.050 A ENDBRANCH 5 11 BRANCH 4 20 ATOM 20 C LIG 1 -1.841 -1.258 -0.428 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -2.075 -2.639 -0.289 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -2.238 -3.460 -1.411 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.166 -2.914 -2.689 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -2.361 -3.928 -4.064 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -1.933 -1.555 -2.857 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.771 -0.735 -1.736 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 30 ATOM 27 C LIG 1 6.061 0.804 0.742 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.461 0.719 -0.454 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 4.112 0.737 -0.439 0.00 0.00 +0.230 A ATOM 30 C LIG 1 3.351 0.808 0.718 0.00 0.00 +0.078 A ATOM 31 C LIG 1 4.089 0.916 1.879 0.00 0.00 +0.131 A ATOM 32 N LIG 1 5.436 0.902 1.923 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 8.072 0.735 -0.446 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.436 0.785 0.824 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.432 0.667 -1.643 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.285 0.649 -2.782 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.391 -1.676 0.806 0.00 0.00 +0.081 C ATOM 38 C LIG 1 1.998 -2.171 -0.504 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.233 -2.075 2.018 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6