REMARK Name = BDB003633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.231 0.110 0.266 0.00 0.00 +0.165 A ATOM 2 N LIG 1 0.977 -0.610 0.102 0.00 0.00 -0.195 N ATOM 3 C LIG 1 2.170 -0.184 0.699 0.00 0.00 +0.166 A ATOM 4 C LIG 1 3.159 -1.072 0.317 0.00 0.00 +0.049 A ATOM 5 C LIG 1 2.505 -2.004 -0.517 0.00 0.00 +0.070 A ATOM 6 C LIG 1 3.078 -3.191 -1.203 0.00 0.00 +0.068 C ATOM 7 N LIG 1 2.228 0.932 1.472 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 1.137 1.620 1.614 0.00 0.00 +0.048 A ATOM 9 C LIG 1 1.271 2.869 2.463 0.00 0.00 +0.066 C ATOM 10 N LIG 1 1.206 -1.727 -0.656 0.00 0.00 -0.168 NA ATOM 11 C LIG 1 -0.204 1.264 0.999 0.00 0.00 +0.022 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 4.553 -0.975 0.714 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.569 -1.050 -0.248 0.00 0.00 +0.009 A ATOM 14 C LIG 1 6.912 -0.978 0.132 0.00 0.00 +0.001 A ATOM 15 C LIG 1 7.250 -0.828 1.476 0.00 0.00 +0.000 A ATOM 16 C LIG 1 6.247 -0.748 2.440 0.00 0.00 +0.001 A ATOM 17 C LIG 1 4.904 -0.820 2.061 0.00 0.00 +0.009 A ENDBRANCH 4 12 BRANCH 1 20 ATOM 18 C LIG 1 -3.060 -1.655 -1.251 0.00 0.00 +0.118 A ATOM 19 C LIG 1 -1.857 -1.692 -0.573 0.00 0.00 +0.136 A ATOM 20 N LIG 1 -1.417 -0.354 -0.378 0.00 0.00 -0.200 N ATOM 21 N LIG 1 -2.384 0.489 -0.882 0.00 0.00 -0.171 NA ATOM 22 C LIG 1 -3.319 -0.290 -1.410 0.00 0.00 +0.151 A BRANCH 19 23 ATOM 23 N LIG 1 -1.198 -2.787 -0.093 0.00 0.00 -0.342 N ATOM 24 H LIG 1 -1.535 -3.697 -0.422 0.00 0.00 +0.144 HD ATOM 25 H LIG 1 -0.172 -2.768 -0.191 0.00 0.00 +0.144 HD ENDBRANCH 19 23 BRANCH 18 26 ATOM 26 C LIG 1 -3.860 -2.783 -1.682 0.00 0.00 +0.344 C ATOM 27 O LIG 1 -3.523 -3.952 -1.533 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 O LIG 1 -5.026 -2.387 -2.274 0.00 0.00 -0.461 OA BRANCH 28 30 ATOM 29 C LIG 1 -6.786 -3.913 -1.612 0.00 0.00 +0.048 C ATOM 30 C LIG 1 -5.882 -3.442 -2.736 0.00 0.00 +0.229 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 18 26 ENDBRANCH 1 20 BRANCH 11 31 ATOM 31 C LIG 1 -1.388 2.139 1.363 0.00 0.00 +0.075 C BRANCH 31 32 ATOM 32 C LIG 1 -1.406 3.511 0.720 0.00 0.00 -0.043 A ATOM 33 C LIG 1 -1.708 4.642 1.496 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -1.745 5.914 0.921 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -1.494 6.071 -0.440 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -1.215 4.957 -1.227 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -1.177 3.684 -0.653 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 11 31 TORSDOF 8