REMARK Name = BDB036102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.947 2.443 -1.195 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -3.192 1.915 -2.243 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -3.733 1.721 -3.470 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -5.016 2.060 -3.643 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -5.823 2.580 -2.713 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -5.257 2.768 -1.505 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.828 1.588 -2.098 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.115 0.699 -2.973 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.037 0.594 -1.872 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.153 1.537 -2.070 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.101 1.436 -0.874 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.558 0.049 -0.669 0.00 0.00 -0.302 NA ATOM 13 C LIG 1 1.409 -0.839 -0.416 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.445 -0.830 -1.604 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.153 1.104 -0.928 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.552 0.002 0.421 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 C LIG 1 4.327 -1.333 0.509 0.00 0.00 +0.006 C ATOM 18 C LIG 1 5.373 -1.347 1.657 0.00 0.00 -0.006 C ATOM 19 C LIG 1 6.568 -0.427 1.333 0.00 0.00 +0.011 C ATOM 20 C LIG 1 7.268 -0.881 0.017 0.00 0.00 -0.019 C ATOM 21 C LIG 1 6.494 -2.100 -0.562 0.00 0.00 -0.004 C ATOM 22 C LIG 1 6.499 -3.257 0.458 0.00 0.00 +0.004 C ATOM 23 C LIG 1 8.758 -1.216 0.262 0.00 0.00 +0.081 C ATOM 24 C LIG 1 9.429 0.127 0.123 0.00 0.00 +0.134 C ATOM 25 O LIG 1 10.582 0.353 0.468 0.00 0.00 -0.297 OA ATOM 26 C LIG 1 8.523 1.154 -0.494 0.00 0.00 +0.075 C ATOM 27 C LIG 1 7.369 0.289 -0.988 0.00 0.00 +0.015 C ATOM 28 C LIG 1 5.912 -2.784 1.795 0.00 0.00 +0.004 C ATOM 29 C LIG 1 5.025 -1.707 -0.820 0.00 0.00 +0.009 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 30 ATOM 30 O LIG 1 -3.358 2.650 0.030 0.00 0.00 -0.450 OA BRANCH 30 32 ATOM 31 C LIG 1 -4.611 1.692 1.871 0.00 0.00 +0.082 A ATOM 32 C LIG 1 -4.172 2.795 1.126 0.00 0.00 +0.141 A ATOM 33 C LIG 1 -4.487 4.092 1.544 0.00 0.00 +0.050 A ATOM 34 C LIG 1 -5.266 4.280 2.686 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -5.699 3.176 3.415 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -6.432 3.365 4.520 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -5.370 1.883 3.029 0.00 0.00 +0.055 A BRANCH 31 39 ATOM 38 N LIG 1 -5.144 -0.588 0.999 0.00 0.00 -0.292 N ATOM 39 C LIG 1 -4.197 0.322 1.519 0.00 0.00 +0.251 C ATOM 40 O LIG 1 -3.021 0.041 1.746 0.00 0.00 -0.270 OA BRANCH 38 42 ATOM 41 C LIG 1 -7.591 -0.617 1.573 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -6.512 -0.168 0.586 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -6.888 -0.529 -0.851 0.00 0.00 +0.028 C ENDBRANCH 38 42 BRANCH 38 44 ATOM 44 C LIG 1 -4.632 -1.964 0.762 0.00 0.00 +0.070 C ATOM 45 C LIG 1 -4.044 -2.134 -0.641 0.00 0.00 +0.028 C ATOM 46 C LIG 1 -5.595 -3.098 1.104 0.00 0.00 +0.028 C ENDBRANCH 38 44 ENDBRANCH 31 39 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 8