REMARK Name = BDB054570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.797 0.871 -2.665 0.00 0.00 +0.067 C ATOM 2 C LIG 1 -0.994 1.065 -1.405 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -1.734 1.113 -0.233 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -1.130 1.310 0.917 0.00 0.00 +0.167 A ATOM 5 C LIG 1 0.318 1.466 0.925 0.00 0.00 +0.179 A ATOM 6 N LIG 1 1.025 1.401 -0.245 0.00 0.00 -0.295 N ATOM 7 C LIG 1 2.346 1.594 0.081 0.00 0.00 +0.076 A ATOM 8 C LIG 1 2.341 1.794 1.453 0.00 0.00 +0.140 A ATOM 9 N LIG 1 1.073 1.703 1.972 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 0.349 1.205 -1.432 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 3.603 1.582 -0.828 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.870 1.901 -0.404 0.00 0.00 +0.118 A ATOM 13 N LIG 1 5.681 1.772 -1.496 0.00 0.00 -0.262 N ATOM 14 N LIG 1 5.035 1.327 -2.586 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 3.756 1.256 -2.194 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 7.111 1.996 -1.553 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 7.849 0.961 -0.734 0.00 0.00 +0.239 C ATOM 18 N LIG 1 7.675 -0.334 -1.200 0.00 0.00 -0.284 N ATOM 19 H LIG 1 7.074 -0.442 -2.008 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 8.532 1.301 0.235 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 8.148 -1.523 -0.621 0.00 0.00 +0.034 A ATOM 22 C LIG 1 8.931 -1.580 0.536 0.00 0.00 +0.026 A ATOM 23 C LIG 1 9.334 -2.815 1.062 0.00 0.00 +0.040 A ATOM 24 C LIG 1 8.955 -3.988 0.426 0.00 0.00 +0.124 A ATOM 25 F LIG 1 9.332 -5.167 0.933 0.00 0.00 -0.205 F ATOM 26 C LIG 1 8.184 -3.953 -0.729 0.00 0.00 +0.040 A ATOM 27 C LIG 1 7.780 -2.720 -1.252 0.00 0.00 +0.026 A ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 28 ATOM 28 N LIG 1 -1.804 1.379 2.122 0.00 0.00 -0.290 N ATOM 29 H LIG 1 -1.182 1.553 2.906 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.129 1.320 2.396 0.00 0.00 +0.091 A ATOM 31 S LIG 1 -3.726 1.395 4.013 0.00 0.00 +0.027 S ATOM 32 N LIG 1 -5.329 1.279 3.625 0.00 0.00 -0.212 NA ATOM 33 C LIG 1 -5.452 1.194 2.295 0.00 0.00 +0.066 A ATOM 34 C LIG 1 -4.221 1.210 1.557 0.00 0.00 +0.057 A BRANCH 33 35 ATOM 35 C LIG 1 -6.829 1.122 1.679 0.00 0.00 +0.140 C BRANCH 35 36 ATOM 36 N LIG 1 -7.345 -0.266 1.606 0.00 0.00 -0.297 NA ATOM 37 C LIG 1 -8.785 -0.284 1.304 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -9.102 -0.663 -0.138 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -8.584 -2.064 -0.454 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -7.294 -2.387 0.295 0.00 0.00 +0.015 C ATOM 41 C LIG 1 -6.547 -1.118 0.713 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 30 ENDBRANCH 4 28 TORSDOF 8