REMARK Name = BDB033262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.361 -0.839 -2.400 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.192 -0.489 -1.017 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.694 -0.246 -1.340 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.370 1.215 -1.705 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.081 1.545 -1.361 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.290 1.399 0.074 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.733 0.196 0.685 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.296 -0.851 -0.340 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.970 -1.168 -2.553 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.718 -1.510 -2.512 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.408 -1.589 -2.973 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.096 -2.384 -4.023 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.083 -3.115 -4.564 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.361 -3.136 -4.164 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.646 -2.328 -3.128 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.113 -0.740 -1.458 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.674 1.376 -0.557 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.459 0.576 -1.693 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.607 1.152 -2.961 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.947 2.504 -3.079 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.131 3.279 -1.938 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.447 4.573 -2.065 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.992 2.732 -0.672 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.449 -0.055 1.304 0.00 0.00 -0.298 N ATOM 25 C LIG 1 -5.490 0.824 0.797 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -4.480 1.179 1.398 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 -7.702 -0.371 0.628 0.00 0.00 +0.132 C BRANCH 24 29 ATOM 28 C LIG 1 -6.165 0.216 3.769 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -6.210 -0.747 2.583 0.00 0.00 +0.070 C ATOM 30 C LIG 1 -4.974 -1.647 2.534 0.00 0.00 +0.028 C ENDBRANCH 24 29 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 31 ATOM 31 C LIG 1 2.582 1.860 0.578 0.00 0.00 +0.116 C BRANCH 31 32 ATOM 32 C LIG 1 3.878 1.254 -0.016 0.00 0.00 +0.132 C ATOM 33 O LIG 1 5.005 2.030 0.441 0.00 0.00 -0.374 OA ATOM 34 C LIG 1 5.693 1.445 1.549 0.00 0.00 +0.180 C ATOM 35 C LIG 1 6.398 0.148 1.110 0.00 0.00 +0.103 C ATOM 36 C LIG 1 5.513 -0.659 0.147 0.00 0.00 +0.025 C ATOM 37 C LIG 1 4.051 -0.246 0.261 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 38 N LIG 1 7.669 0.521 0.435 0.00 0.00 -0.174 NA ATOM 39 H LIG 1 7.524 0.950 -0.481 0.00 0.00 +0.149 HD BRANCH 38 40 ATOM 40 S LIG 1 8.894 -0.609 0.380 0.00 0.00 +0.097 S ATOM 41 O LIG 1 8.320 -1.876 -0.002 0.00 0.00 -0.141 OA ATOM 42 O LIG 1 9.989 -0.023 -0.353 0.00 0.00 -0.141 OA BRANCH 40 43 ATOM 43 N LIG 1 9.311 -0.671 2.018 0.00 0.00 -0.173 NA ATOM 44 C LIG 1 10.145 -1.845 2.362 0.00 0.00 +0.132 C ATOM 45 C LIG 1 9.895 0.580 2.552 0.00 0.00 +0.132 C ENDBRANCH 40 43 ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 10