REMARK Name = BDB045252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.697 -0.108 -0.503 0.00 0.00 +0.115 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.156 -0.618 -0.404 0.00 0.00 +0.096 C ATOM 3 C LIG 1 1.752 -1.230 -0.452 0.00 0.00 +0.042 C ATOM 4 C LIG 1 1.735 -2.053 0.832 0.00 0.00 +0.088 C ATOM 5 N LIG 1 2.432 -1.245 1.835 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 1.743 -0.610 2.256 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 3.433 -0.447 1.103 0.00 0.00 +0.103 C BRANCH 2 9 ATOM 8 C LIG 1 5.391 -1.116 -1.414 0.00 0.00 +0.401 C ATOM 9 N LIG 1 4.134 -1.497 -1.040 0.00 0.00 -0.277 N ATOM 10 H LIG 1 4.072 -2.494 -0.879 0.00 0.00 +0.152 HD ATOM 11 O LIG 1 6.236 -1.941 -1.735 0.00 0.00 -0.226 OA BRANCH 8 12 ATOM 12 O LIG 1 5.560 0.227 -1.390 0.00 0.00 -0.442 OA BRANCH 12 13 ATOM 13 C LIG 1 6.869 0.712 -1.740 0.00 0.00 +0.208 C BRANCH 13 14 ATOM 14 C LIG 1 7.717 0.931 -0.499 0.00 0.00 -0.007 A ATOM 15 C LIG 1 9.112 0.793 -0.580 0.00 0.00 +0.007 A ATOM 16 C LIG 1 9.916 0.998 0.544 0.00 0.00 +0.000 A ATOM 17 C LIG 1 9.337 1.346 1.762 0.00 0.00 +0.000 A ATOM 18 C LIG 1 7.955 1.490 1.858 0.00 0.00 +0.000 A ATOM 19 C LIG 1 7.150 1.285 0.736 0.00 0.00 +0.007 A ENDBRANCH 13 14 BRANCH 13 21 ATOM 20 C LIG 1 5.886 3.097 -1.907 0.00 0.00 +0.008 C ATOM 21 C LIG 1 6.704 1.996 -2.574 0.00 0.00 +0.046 C ENDBRANCH 13 21 ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 2 9 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 N LIG 1 -0.686 -0.586 -0.383 0.00 0.00 -0.295 N ATOM 23 C LIG 1 -1.276 -0.427 0.876 0.00 0.00 +0.247 C ATOM 24 O LIG 1 -0.677 0.034 1.848 0.00 0.00 -0.270 OA BRANCH 23 25 ATOM 25 C LIG 1 -2.670 -0.823 1.113 0.00 0.00 +0.041 A ATOM 26 C LIG 1 -3.698 0.080 0.838 0.00 0.00 +0.062 A ATOM 27 C LIG 1 -5.021 -0.272 1.120 0.00 0.00 +0.163 A ATOM 28 C LIG 1 -5.301 -1.518 1.723 0.00 0.00 +0.162 A ATOM 29 C LIG 1 -4.252 -2.391 2.038 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -2.933 -2.038 1.745 0.00 0.00 +0.017 A BRANCH 28 31 ATOM 31 O LIG 1 -6.628 -1.784 1.961 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 -6.946 -2.991 2.639 0.00 0.00 +0.277 C ENDBRANCH 28 31 BRANCH 27 33 ATOM 33 O LIG 1 -6.106 0.529 0.864 0.00 0.00 -0.488 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.890 1.734 0.135 0.00 0.00 +0.231 C BRANCH 34 35 ATOM 35 C LIG 1 -7.240 2.392 -0.128 0.00 0.00 +0.069 C BRANCH 35 36 ATOM 36 C LIG 1 -8.156 1.499 -0.962 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 O LIG 1 -9.334 2.203 -1.362 0.00 0.00 -0.383 OA ATOM 38 C LIG 1 -10.325 2.251 -0.344 0.00 0.00 +0.193 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 23 25 BRANCH 22 39 ATOM 39 C LIG 1 -1.262 -1.223 -1.592 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -2.390 -0.414 -2.230 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -1.645 -2.688 -1.397 0.00 0.00 +0.028 C ENDBRANCH 22 39 ENDBRANCH 1 22 TORSDOF 15