REMARK Name = BDB013630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.030 -2.349 -2.722 0.00 0.00 +0.044 C ATOM 2 C LIG 1 1.030 -2.057 -1.637 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.394 -1.423 -0.432 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.406 -1.215 0.556 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.940 -1.547 0.349 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.272 -2.182 -0.857 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.307 -2.427 -1.836 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.836 -1.038 -0.139 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 3.014 0.145 0.744 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 4.504 0.247 1.556 0.00 0.00 +0.066 S ATOM 11 O LIG 1 4.795 -1.071 2.081 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 4.490 1.400 2.429 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 5.649 0.564 0.271 0.00 0.00 +0.165 A ATOM 14 C LIG 1 5.529 1.661 -0.571 0.00 0.00 +0.150 A ATOM 15 C LIG 1 6.506 1.898 -1.531 0.00 0.00 +0.067 A ATOM 16 C LIG 1 7.546 0.991 -1.641 0.00 0.00 +0.114 A ATOM 17 N LIG 1 7.669 -0.104 -0.860 0.00 0.00 -0.261 NA ATOM 18 O LIG 1 4.519 2.574 -0.474 0.00 0.00 -0.489 OA ATOM 19 C LIG 1 3.267 2.034 -0.916 0.00 0.00 +0.246 C ATOM 20 C LIG 1 6.724 -0.286 0.096 0.00 0.00 +0.143 A ATOM 21 C LIG 1 2.459 1.435 0.235 0.00 0.00 +0.151 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 22 ATOM 22 C LIG 1 -2.030 -1.309 1.395 0.00 0.00 +0.060 C BRANCH 22 23 ATOM 23 C LIG 1 -3.339 -0.671 0.882 0.00 0.00 -0.034 A ATOM 24 C LIG 1 -3.411 0.447 -0.001 0.00 0.00 -0.017 A ATOM 25 C LIG 1 -2.214 1.113 -0.618 0.00 0.00 +0.046 C ATOM 26 C LIG 1 -4.703 0.912 -0.350 0.00 0.00 +0.116 A ATOM 27 N LIG 1 -5.070 1.941 -1.185 0.00 0.00 -0.129 NA ATOM 28 N LIG 1 -6.393 2.013 -1.204 0.00 0.00 -0.065 NA ATOM 29 N LIG 1 -6.859 1.045 -0.396 0.00 0.00 -0.247 N ATOM 30 C LIG 1 -8.279 0.894 -0.228 0.00 0.00 +0.175 C ATOM 31 C LIG 1 -5.845 0.316 0.167 0.00 0.00 +0.089 A ATOM 32 C LIG 1 -5.806 -0.764 1.043 0.00 0.00 +0.030 A ATOM 33 C LIG 1 -4.537 -1.238 1.384 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 34 ATOM 34 C LIG 1 -1.627 -0.723 2.764 0.00 0.00 +0.133 C BRANCH 34 35 ATOM 35 C LIG 1 -1.404 0.763 2.778 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -0.421 1.359 2.369 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -2.433 1.439 3.323 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -2.170 2.381 3.253 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 22 34 ENDBRANCH 5 22 TORSDOF 7