REMARK Name = BDB051519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.149 0.062 -0.704 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.884 -1.090 -0.412 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.210 -2.194 0.116 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.158 -2.171 0.373 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.885 -1.000 0.115 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.261 -1.054 0.416 0.00 0.00 +0.134 A ATOM 7 N LIG 1 2.838 -2.172 0.893 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 2.042 -3.225 1.090 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.726 -3.276 0.861 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.215 0.122 -0.427 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.966 1.073 -2.602 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.743 1.196 -1.196 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 3.051 0.111 0.218 0.00 0.00 -0.299 N ATOM 14 H LIG 1 2.626 0.882 0.722 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 4.458 0.225 0.190 0.00 0.00 +0.032 A ATOM 16 C LIG 1 5.295 -0.811 -0.231 0.00 0.00 +0.024 A ATOM 17 C LIG 1 6.686 -0.640 -0.313 0.00 0.00 +0.012 A ATOM 18 C LIG 1 7.284 0.589 0.000 0.00 0.00 +0.007 A ATOM 19 C LIG 1 6.436 1.637 0.390 0.00 0.00 +0.012 A ATOM 20 C LIG 1 5.048 1.463 0.471 0.00 0.00 +0.024 A BRANCH 18 21 ATOM 21 C LIG 1 8.741 0.833 -0.061 0.00 0.00 +0.109 A ATOM 22 S LIG 1 9.840 -0.332 -0.696 0.00 0.00 -0.067 S ATOM 23 C LIG 1 11.163 0.721 -0.397 0.00 0.00 +0.040 A ATOM 24 C LIG 1 10.682 1.900 0.170 0.00 0.00 +0.080 A ATOM 25 C LIG 1 11.594 2.919 0.505 0.00 0.00 +0.049 A ATOM 26 C LIG 1 12.954 2.725 0.261 0.00 0.00 +0.043 A ATOM 27 C LIG 1 13.420 1.544 -0.307 0.00 0.00 +0.021 A ATOM 28 CL LIG 1 14.073 3.969 0.668 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 12.531 0.518 -0.644 0.00 0.00 +0.018 A ATOM 30 N LIG 1 9.310 1.951 0.350 0.00 0.00 -0.239 NA ENDBRANCH 18 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 31 ATOM 31 O LIG 1 -3.224 -1.038 -0.680 0.00 0.00 -0.488 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.023 -2.164 -0.325 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 -5.474 -1.891 -0.720 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -6.036 -0.645 -0.020 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -7.442 -0.415 -0.379 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 -8.380 -1.344 0.288 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -9.260 -0.699 1.384 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -10.076 0.422 0.882 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -10.550 1.252 1.984 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -9.350 1.208 -0.135 0.00 0.00 +0.099 C ATOM 41 C LIG 1 -7.821 0.992 -0.136 0.00 0.00 +0.100 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9