REMARK Name = BDB023714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.747 1.063 0.088 0.00 0.00 +0.134 C ATOM 2 C LIG 1 1.306 2.009 -1.076 0.00 0.00 +0.265 C ATOM 3 O LIG 1 1.688 3.160 -1.246 0.00 0.00 -0.271 OA ATOM 4 N LIG 1 0.346 1.377 -1.855 0.00 0.00 -0.166 NA ATOM 5 C LIG 1 0.209 0.173 -1.370 0.00 0.00 +0.109 C ATOM 6 N LIG 1 1.034 -0.152 -0.318 0.00 0.00 -0.316 N ATOM 7 H LIG 1 0.582 -0.708 0.414 0.00 0.00 +0.148 HD ATOM 8 C LIG 1 1.175 1.575 1.411 0.00 0.00 +0.047 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -0.865 -0.809 -1.838 0.00 0.00 +0.139 C ATOM 10 N LIG 1 -2.075 -0.561 -1.054 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -2.162 -0.987 0.252 0.00 0.00 +0.224 C ATOM 12 O LIG 1 -1.149 -1.437 0.812 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -3.020 0.239 -1.827 0.00 0.00 +0.139 C ATOM 14 C LIG 1 -2.373 0.460 -3.201 0.00 0.00 +0.134 C ATOM 15 C LIG 1 -1.297 -0.617 -3.282 0.00 0.00 +0.062 C BRANCH 14 16 ATOM 16 O LIG 1 -3.304 0.290 -4.261 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -3.857 1.090 -4.291 0.00 0.00 +0.210 HD ENDBRANCH 14 16 BRANCH 11 18 ATOM 18 C LIG 1 -3.492 -0.988 1.031 0.00 0.00 +0.111 C BRANCH 18 19 ATOM 19 C LIG 1 -4.245 0.315 0.992 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -5.557 0.583 0.650 0.00 0.00 +0.112 A ATOM 21 N LIG 1 -5.741 1.924 0.822 0.00 0.00 -0.274 N ATOM 22 C LIG 1 -6.951 2.675 0.593 0.00 0.00 +0.172 C ATOM 23 N LIG 1 -4.640 2.559 1.253 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 -3.741 1.583 1.384 0.00 0.00 +0.138 A ENDBRANCH 18 19 BRANCH 18 25 ATOM 25 C LIG 1 -4.334 -2.276 0.817 0.00 0.00 -0.001 C ATOM 26 C LIG 1 -3.607 -3.507 1.380 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -4.745 -2.566 -0.627 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 11 18 ENDBRANCH 5 9 BRANCH 1 31 ATOM 28 C LIG 1 6.064 0.455 0.354 0.00 0.00 -0.010 A ATOM 29 C LIG 1 5.518 1.742 0.352 0.00 0.00 +0.009 A ATOM 30 C LIG 1 4.134 1.930 0.261 0.00 0.00 +0.007 A ATOM 31 C LIG 1 3.253 0.838 0.162 0.00 0.00 -0.016 A ATOM 32 C LIG 1 3.814 -0.451 0.175 0.00 0.00 +0.007 A ATOM 33 C LIG 1 5.198 -0.640 0.267 0.00 0.00 +0.009 A BRANCH 28 36 ATOM 34 C LIG 1 7.728 -1.162 2.604 0.00 0.00 +0.067 C ATOM 35 C LIG 1 8.248 -0.452 1.405 0.00 0.00 +0.053 A ATOM 36 C LIG 1 7.507 0.247 0.460 0.00 0.00 +0.042 A ATOM 37 S LIG 1 8.565 0.902 -0.728 0.00 0.00 -0.075 S ATOM 38 C LIG 1 9.896 0.211 0.093 0.00 0.00 +0.156 A ATOM 39 N LIG 1 9.618 -0.468 1.182 0.00 0.00 -0.252 NA ENDBRANCH 28 36 ENDBRANCH 1 31 TORSDOF 7