REMARK Name = BDB038623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.805 -1.249 0.650 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.998 -1.076 1.970 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -3.239 -1.155 2.502 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.345 -1.403 1.694 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -4.181 -1.584 0.319 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.876 -1.535 -0.188 0.00 0.00 +0.052 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 3.949 -0.344 -0.926 0.00 0.00 -0.033 A ATOM 8 C LIG 1 3.076 -0.415 0.171 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.744 -0.689 -0.078 0.00 0.00 +0.042 A ATOM 10 C LIG 1 0.633 -0.818 0.876 0.00 0.00 +0.253 C ATOM 11 N LIG 1 -0.506 -1.102 0.123 0.00 0.00 -0.248 N ATOM 12 C LIG 1 -0.217 -1.152 -1.301 0.00 0.00 +0.151 C ATOM 13 O LIG 1 0.803 -0.682 2.074 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.248 -0.885 -1.362 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.088 -0.809 -2.458 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.443 -0.535 -2.233 0.00 0.00 +0.005 A BRANCH 7 17 ATOM 17 C LIG 1 5.411 -0.028 -0.709 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 5.603 1.411 -0.531 0.00 0.00 -0.305 NA ATOM 19 H LIG 1 5.196 1.893 -1.331 0.00 0.00 +0.123 HD BRANCH 18 20 ATOM 20 C LIG 1 7.030 1.799 -0.351 0.00 0.00 +0.043 C ATOM 21 C LIG 1 7.467 3.074 -1.050 0.00 0.00 +0.026 C ATOM 22 C LIG 1 7.938 1.746 -1.565 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 7.610 1.525 1.040 0.00 0.00 +0.181 C BRANCH 23 25 ATOM 24 C LIG 1 9.509 1.698 2.424 0.00 0.00 +0.194 C ATOM 25 O LIG 1 8.990 1.902 1.118 0.00 0.00 -0.381 OA ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 5 26 ATOM 26 C LIG 1 -5.345 -1.792 -0.570 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -5.580 -1.005 -1.727 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -6.681 -1.281 -2.557 0.00 0.00 +0.031 A ATOM 29 C LIG 1 -7.572 -2.309 -2.244 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -7.361 -3.078 -1.099 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -6.259 -2.823 -0.277 0.00 0.00 +0.010 A BRANCH 27 32 ATOM 32 C LIG 1 -4.688 0.082 -2.129 0.00 0.00 +0.164 A ATOM 33 N LIG 1 -4.517 1.282 -1.486 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -5.206 1.780 -0.326 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -3.543 1.946 -2.168 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -3.143 1.217 -3.182 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -3.873 0.053 -3.169 0.00 0.00 -0.129 NA ENDBRANCH 27 32 BRANCH 29 38 ATOM 38 C LIG 1 -8.696 -2.574 -3.093 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -9.614 -2.786 -3.771 0.00 0.00 -0.191 NA ENDBRANCH 29 38 ENDBRANCH 5 26 BRANCH 3 40 ATOM 40 C LIG 1 -3.399 -0.965 3.992 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -2.609 0.110 4.703 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -4.089 0.270 4.528 0.00 0.00 +0.010 C ENDBRANCH 3 40 TORSDOF 10