REMARK Name = BDB033311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.662 1.771 0.765 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -3.538 1.989 -0.039 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -3.572 2.900 -1.040 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -4.735 3.552 -1.190 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -5.830 3.399 -0.421 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -5.788 2.499 0.587 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.324 1.283 0.194 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -1.054 1.988 0.166 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.414 0.680 -0.350 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.604 0.842 -1.476 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.947 1.298 -0.901 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.443 0.345 0.106 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.481 0.211 1.215 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.119 -0.276 0.719 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.844 0.372 -0.836 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.766 0.738 0.634 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.943 0.668 -0.378 0.00 0.00 +0.132 C ATOM 18 O LIG 1 6.176 1.124 0.213 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.744 0.227 1.174 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.055 -1.141 0.557 0.00 0.00 +0.102 C ATOM 21 C LIG 1 5.793 -1.715 -0.091 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.132 -0.708 -1.030 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.085 -0.996 -0.496 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 7.991 -0.167 -1.087 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.678 -1.399 -0.166 0.00 0.00 +0.033 S ATOM 26 O LIG 1 10.409 -1.157 -1.390 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 9.685 -2.689 0.485 0.00 0.00 -0.158 OA BRANCH 25 28 ATOM 28 C LIG 1 10.271 -0.216 1.080 0.00 0.00 +0.148 C ATOM 29 C LIG 1 11.662 0.311 0.855 0.00 0.00 +0.029 C ATOM 30 C LIG 1 10.470 1.185 0.565 0.00 0.00 +0.029 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -4.702 0.943 1.859 0.00 0.00 -0.434 OA BRANCH 31 33 ATOM 32 C LIG 1 -4.851 -1.255 0.746 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.342 -0.373 1.708 0.00 0.00 +0.143 A ATOM 34 C LIG 1 -3.457 -0.859 2.679 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -3.038 -2.190 2.651 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -3.516 -3.038 1.659 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -3.107 -4.312 1.629 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -4.419 -2.587 0.706 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -7.180 -0.899 -0.005 0.00 0.00 -0.290 N ATOM 40 C LIG 1 -5.814 -0.852 -0.289 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -5.334 -0.551 -1.378 0.00 0.00 -0.270 OA BRANCH 39 43 ATOM 42 C LIG 1 -8.040 0.872 -1.569 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -8.162 -0.564 -1.059 0.00 0.00 +0.070 C ATOM 44 C LIG 1 -8.128 -1.572 -2.209 0.00 0.00 +0.028 C ENDBRANCH 39 43 BRANCH 39 45 ATOM 45 C LIG 1 -7.733 -1.245 1.323 0.00 0.00 +0.180 C BRANCH 45 46 ATOM 46 C LIG 1 -8.060 -0.036 2.202 0.00 0.00 +0.358 C ATOM 47 F LIG 1 -7.101 0.112 3.152 0.00 0.00 -0.208 F ATOM 48 F LIG 1 -9.219 -0.276 2.872 0.00 0.00 -0.208 F ENDBRANCH 45 46 ENDBRANCH 39 45 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 12