REMARK Name = BDB013274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.962 2.526 0.090 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -2.671 3.598 0.996 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.608 4.489 0.682 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -1.316 5.564 1.551 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -2.040 5.776 2.720 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.080 4.920 3.042 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.862 4.278 -0.496 0.00 0.00 +0.136 A ATOM 8 C LIG 1 -1.169 3.248 -1.380 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -3.391 3.853 2.194 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -2.207 2.373 -1.081 0.00 0.00 +0.027 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 -5.391 -0.174 0.250 0.00 0.00 -0.266 N ATOM 12 H LIG 1 -5.098 -0.360 1.201 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -4.633 0.733 -0.466 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -3.979 1.589 0.407 0.00 0.00 -0.269 N ATOM 15 H LIG 1 -4.451 1.699 1.289 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -4.559 0.773 -1.687 0.00 0.00 -0.252 OA BRANCH 11 22 ATOM 17 C LIG 1 -6.779 -2.115 0.574 0.00 0.00 +0.163 A ATOM 18 C LIG 1 -7.843 -2.938 0.194 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -8.469 -2.740 -1.038 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -8.051 -1.719 -1.917 0.00 0.00 -0.038 A ATOM 21 C LIG 1 -6.997 -0.883 -1.492 0.00 0.00 +0.031 A ATOM 22 C LIG 1 -6.373 -1.057 -0.250 0.00 0.00 +0.079 A BRANCH 20 23 ATOM 23 C LIG 1 -8.770 -1.523 -3.264 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -8.148 -0.424 -4.155 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -8.734 -2.836 -4.078 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -10.240 -1.129 -3.003 0.00 0.00 +0.015 C ENDBRANCH 20 23 BRANCH 17 28 ATOM 27 C LIG 1 -5.024 -3.192 1.597 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -6.149 -2.324 1.783 0.00 0.00 -0.491 OA ENDBRANCH 17 28 BRANCH 18 29 ATOM 29 N LIG 1 -8.347 -3.931 1.098 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -7.642 -4.244 1.770 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -9.701 -3.480 2.020 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -9.932 -2.056 1.920 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -9.519 -4.127 3.303 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -11.001 -4.344 1.167 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 18 29 ENDBRANCH 11 22 ENDBRANCH 1 14 BRANCH 7 35 ATOM 35 O LIG 1 0.162 5.136 -0.837 0.00 0.00 -0.455 OA BRANCH 35 36 ATOM 36 C LIG 1 1.455 4.714 -0.604 0.00 0.00 +0.133 A ATOM 37 C LIG 1 1.822 3.685 0.264 0.00 0.00 +0.090 A ATOM 38 C LIG 1 3.174 3.389 0.448 0.00 0.00 +0.126 A ATOM 39 N LIG 1 4.131 4.066 -0.218 0.00 0.00 -0.240 NA ATOM 40 C LIG 1 3.754 5.059 -1.052 0.00 0.00 +0.116 A ATOM 41 C LIG 1 2.442 5.422 -1.273 0.00 0.00 +0.066 A BRANCH 38 42 ATOM 42 N LIG 1 3.491 2.336 1.341 0.00 0.00 -0.299 N ATOM 43 H LIG 1 2.916 2.413 2.174 0.00 0.00 +0.154 HD BRANCH 42 44 ATOM 44 C LIG 1 4.740 1.746 1.629 0.00 0.00 +0.032 A ATOM 45 C LIG 1 4.880 1.014 2.819 0.00 0.00 +0.024 A ATOM 46 C LIG 1 6.081 0.368 3.138 0.00 0.00 +0.015 A ATOM 47 C LIG 1 7.165 0.419 2.256 0.00 0.00 +0.037 A ATOM 48 C LIG 1 7.030 1.120 1.055 0.00 0.00 +0.015 A ATOM 49 C LIG 1 5.821 1.758 0.742 0.00 0.00 +0.024 A BRANCH 47 50 ATOM 50 C LIG 1 8.430 -0.262 2.650 0.00 0.00 +0.244 C ATOM 51 N LIG 1 9.299 -0.588 1.634 0.00 0.00 -0.310 N ATOM 52 H LIG 1 8.973 -0.606 0.674 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 8.653 -0.520 3.829 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 10.500 -1.358 1.889 0.00 0.00 +0.120 C BRANCH 54 55 ATOM 55 C LIG 1 11.454 -1.316 0.682 0.00 0.00 +0.103 C BRANCH 55 56 ATOM 56 N LIG 1 10.787 -1.635 -0.600 0.00 0.00 -0.297 NA ATOM 57 C LIG 1 10.441 -3.071 -0.727 0.00 0.00 +0.112 C ATOM 58 C LIG 1 11.647 -3.994 -0.982 0.00 0.00 +0.175 C ATOM 59 O LIG 1 12.394 -3.572 -2.129 0.00 0.00 -0.377 OA ATOM 60 C LIG 1 12.834 -2.219 -1.976 0.00 0.00 +0.175 C ATOM 61 C LIG 1 11.644 -1.270 -1.752 0.00 0.00 +0.112 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 47 50 ENDBRANCH 42 44 ENDBRANCH 38 42 ENDBRANCH 35 36 ENDBRANCH 7 35 TORSDOF 14