REMARK Name = BDB033171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.224 -2.124 -1.037 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -4.240 -1.396 -1.650 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -5.410 -2.088 -1.896 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -5.627 -3.368 -1.538 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -4.598 -3.965 -0.924 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -3.402 -3.415 -0.669 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.797 -0.765 0.590 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 1.958 -1.563 1.498 0.00 0.00 +0.085 C ATOM 9 C LIG 1 0.933 -2.421 0.758 0.00 0.00 +0.025 C ATOM 10 C LIG 1 -0.026 -1.525 -0.037 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.456 -1.400 0.537 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.947 -1.536 -0.827 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -0.747 -2.274 -1.180 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.609 -0.180 -0.432 0.00 0.00 +0.025 C ATOM 15 C LIG 1 2.110 -0.369 -0.647 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 4.103 -1.409 0.335 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.840 0.497 0.078 0.00 0.00 +0.102 C ATOM 18 C LIG 1 6.573 1.303 -0.264 0.00 0.00 +0.180 C ATOM 19 O LIG 1 5.405 0.643 0.213 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 5.117 -0.573 -0.495 0.00 0.00 +0.132 C ATOM 21 C LIG 1 6.397 -1.387 -0.771 0.00 0.00 +0.034 C ATOM 22 C LIG 1 7.527 -1.003 0.178 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.857 0.737 -0.976 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.659 0.334 -1.895 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.485 0.574 -0.593 0.00 0.00 +0.029 S ATOM 26 O LIG 1 10.608 -0.092 0.682 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 11.091 0.035 -1.791 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 10.351 3.015 0.703 0.00 0.00 +0.029 C ATOM 29 C LIG 1 11.017 2.275 -0.436 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -4.178 -0.114 -2.128 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.639 0.865 -1.327 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -4.143 1.237 -0.071 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -3.509 2.243 0.667 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -2.440 2.930 0.107 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -1.845 3.904 0.806 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -1.978 2.623 -1.167 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -2.580 1.590 -1.887 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -5.235 0.512 0.588 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -6.580 0.741 0.254 0.00 0.00 -0.291 N ATOM 40 O LIG 1 -4.872 -0.285 1.452 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -7.659 -0.096 0.910 0.00 0.00 +0.088 C ATOM 42 C LIG 1 -7.453 -1.620 1.039 0.00 0.00 +0.098 C ATOM 43 C LIG 1 -8.164 -1.518 2.410 0.00 0.00 +0.252 C ATOM 44 F LIG 1 -9.502 -1.726 2.376 0.00 0.00 -0.206 F ATOM 45 F LIG 1 -7.675 -2.301 3.396 0.00 0.00 -0.206 F ATOM 46 C LIG 1 -7.740 -0.030 2.449 0.00 0.00 +0.098 C ENDBRANCH 39 41 BRANCH 39 47 ATOM 47 C LIG 1 -7.102 1.931 -0.482 0.00 0.00 +0.070 C ATOM 48 C LIG 1 -6.885 3.237 0.282 0.00 0.00 +0.028 C ATOM 49 C LIG 1 -6.664 2.038 -1.939 0.00 0.00 +0.028 C ENDBRANCH 39 47 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 11