REMARK Name = BDB020985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.520 6.518 0.907 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -1.951 5.151 0.738 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.514 4.783 1.489 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.068 4.232 0.224 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -1.570 2.939 0.139 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -0.636 1.949 -0.397 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.152 0.564 -0.223 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.437 0.291 0.185 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.615 -1.069 0.192 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -1.522 -1.671 -0.230 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.390 1.322 0.540 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.598 -0.679 -0.460 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -2.993 2.659 -0.073 0.00 0.00 +0.131 C ATOM 14 O LIG 1 0.071 4.532 -0.118 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.738 -0.962 -0.947 0.00 0.00 +0.003 A ATOM 16 C LIG 1 1.867 -0.375 -0.351 0.00 0.00 +0.022 A ATOM 17 C LIG 1 3.156 -0.671 -0.845 0.00 0.00 +0.028 A ATOM 18 C LIG 1 4.498 -0.309 -0.537 0.00 0.00 +0.103 A ATOM 19 N LIG 1 5.384 -0.950 -1.311 0.00 0.00 -0.170 NA ATOM 20 N LIG 1 4.620 -1.683 -2.137 0.00 0.00 -0.266 N ATOM 21 C LIG 1 5.252 -2.512 -3.136 0.00 0.00 +0.173 C ATOM 22 C LIG 1 3.272 -1.573 -1.903 0.00 0.00 +0.069 A ATOM 23 C LIG 1 2.164 -2.186 -2.504 0.00 0.00 +0.028 A ATOM 24 C LIG 1 0.899 -1.864 -2.003 0.00 0.00 +0.012 A BRANCH 18 25 ATOM 25 C LIG 1 4.935 0.618 0.502 0.00 0.00 +0.040 A ATOM 26 C LIG 1 6.150 0.640 1.151 0.00 0.00 +0.118 A ATOM 27 N LIG 1 6.093 1.686 2.021 0.00 0.00 -0.274 N ATOM 28 C LIG 1 7.129 2.118 2.927 0.00 0.00 +0.172 C ATOM 29 N LIG 1 4.924 2.354 1.984 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 4.229 1.711 1.038 0.00 0.00 +0.144 A ENDBRANCH 18 25 ENDBRANCH 12 15 BRANCH 9 31 ATOM 31 C LIG 1 -3.879 -1.774 0.600 0.00 0.00 +0.058 C ATOM 32 C LIG 1 -3.552 -2.987 1.502 0.00 0.00 +0.034 C ATOM 33 C LIG 1 -3.328 -4.272 0.717 0.00 0.00 +0.166 C ATOM 34 S LIG 1 -4.843 -4.800 -0.069 0.00 0.00 -0.031 S ATOM 35 O LIG 1 -5.640 -5.503 0.919 0.00 0.00 -0.174 OA ATOM 36 O LIG 1 -4.505 -5.423 -1.334 0.00 0.00 -0.174 OA ATOM 37 C LIG 1 -5.680 -3.261 -0.419 0.00 0.00 +0.166 C ATOM 38 C LIG 1 -4.687 -2.139 -0.662 0.00 0.00 +0.034 C ENDBRANCH 9 31 TORSDOF 3