REMARK Name = BDB062791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.701 -0.116 0.972 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -3.137 0.254 -0.277 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.751 0.566 -0.345 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.203 0.925 -1.598 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.983 0.992 -2.752 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.334 0.691 -2.686 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.971 0.501 0.839 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -1.540 0.072 2.044 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -3.900 0.322 -1.467 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -2.894 -0.235 2.110 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -5.121 -0.434 1.064 0.00 0.00 -0.194 N BRANCH 11 12 ATOM 12 S LIG 1 -5.386 -2.148 1.099 0.00 0.00 +0.075 S ATOM 13 O LIG 1 -4.641 -2.752 0.014 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -5.213 -2.597 2.465 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 -9.783 -2.602 -0.058 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -9.398 -2.669 1.286 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -8.059 -2.533 1.658 0.00 0.00 +0.032 A ATOM 18 C LIG 1 -7.102 -2.302 0.670 0.00 0.00 +0.109 A ATOM 19 C LIG 1 -7.471 -2.249 -0.679 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -8.813 -2.393 -1.041 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 -11.566 -2.771 -1.624 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -11.123 -2.763 -0.275 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 -5.847 0.326 2.138 0.00 0.00 +0.227 C BRANCH 23 24 ATOM 24 C LIG 1 -7.241 0.743 1.712 0.00 0.00 +0.230 C ATOM 25 O LIG 1 -8.201 0.757 2.474 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 -7.364 1.173 0.422 0.00 0.00 -0.328 N ATOM 27 H LIG 1 -8.300 1.362 0.087 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -6.634 0.984 -0.249 0.00 0.00 +0.145 HD ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 29 ATOM 29 N LIG 1 0.447 0.841 0.797 0.00 0.00 -0.194 N BRANCH 29 30 ATOM 30 S LIG 1 1.440 -0.578 0.804 0.00 0.00 +0.075 S ATOM 31 O LIG 1 0.957 -1.483 -0.218 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 1.591 -1.016 2.176 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 3.016 0.018 0.237 0.00 0.00 +0.109 A ATOM 34 C LIG 1 4.022 0.326 1.153 0.00 0.00 +0.030 A ATOM 35 C LIG 1 5.270 0.762 0.691 0.00 0.00 +0.025 A ATOM 36 C LIG 1 5.527 0.865 -0.679 0.00 0.00 +0.034 A ATOM 37 C LIG 1 4.515 0.522 -1.587 0.00 0.00 +0.025 A ATOM 38 C LIG 1 3.262 0.098 -1.135 0.00 0.00 +0.030 A BRANCH 36 39 ATOM 39 N LIG 1 6.760 1.282 -1.222 0.00 0.00 -0.284 N ATOM 40 H LIG 1 6.822 1.272 -2.233 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 7.884 1.716 -0.535 0.00 0.00 +0.231 C ATOM 42 O LIG 1 7.991 1.833 0.683 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 C LIG 1 9.048 2.064 -1.467 0.00 0.00 +0.181 C BRANCH 43 44 ATOM 44 N LIG 1 10.089 1.034 -1.574 0.00 0.00 -0.290 NA ATOM 45 C LIG 1 10.903 0.842 -0.357 0.00 0.00 +0.113 C ATOM 46 C LIG 1 10.442 -0.280 0.588 0.00 0.00 +0.175 C ATOM 47 O LIG 1 10.228 -1.506 -0.122 0.00 0.00 -0.377 OA ATOM 48 C LIG 1 9.231 -1.318 -1.131 0.00 0.00 +0.175 C ATOM 49 C LIG 1 9.674 -0.253 -2.147 0.00 0.00 +0.113 C ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 50 ATOM 50 C LIG 1 0.847 1.883 1.802 0.00 0.00 +0.227 C BRANCH 50 51 ATOM 51 C LIG 1 1.842 2.881 1.246 0.00 0.00 +0.230 C ATOM 52 O LIG 1 2.704 3.420 1.934 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 1.686 3.217 -0.065 0.00 0.00 -0.328 N ATOM 54 H LIG 1 2.361 3.846 -0.475 0.00 0.00 +0.145 HD ATOM 55 H LIG 1 1.056 2.703 -0.662 0.00 0.00 +0.145 HD ENDBRANCH 50 51 ENDBRANCH 29 50 ENDBRANCH 7 29 TORSDOF 14