REMARK Name = BDB011721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.336 1.387 0.123 0.00 0.00 +0.178 C ATOM 2 C LIG 1 -1.052 0.804 0.004 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -2.004 1.534 -0.298 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.202 -0.557 0.271 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.129 -1.486 0.596 0.00 0.00 +0.059 A ATOM 6 C LIG 1 1.022 -1.224 1.404 0.00 0.00 +0.073 A ATOM 7 C LIG 1 1.714 -2.349 1.909 0.00 0.00 +0.026 A ATOM 8 C LIG 1 1.479 -3.651 1.473 0.00 0.00 +0.002 A ATOM 9 C LIG 1 0.504 -3.875 0.528 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.490 0.085 1.883 0.00 0.00 -0.199 N ATOM 11 C LIG 1 -0.290 -2.809 0.114 0.00 0.00 +0.025 A ATOM 12 C LIG 1 0.666 1.288 1.602 0.00 0.00 +0.163 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 0.585 3.039 -1.695 0.00 0.00 +0.230 C ATOM 14 N LIG 1 0.345 2.764 -0.362 0.00 0.00 -0.301 N ATOM 15 H LIG 1 -0.265 3.447 0.084 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 1.037 2.202 -2.474 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 0.164 4.464 -2.124 0.00 0.00 +0.137 C ATOM 18 C LIG 1 0.878 4.900 -3.401 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 1.647 5.771 -0.650 0.00 0.00 +0.101 C ATOM 20 N LIG 1 0.272 5.428 -0.998 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -0.208 6.287 -1.274 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 10 22 ATOM 22 S LIG 1 3.206 0.434 1.900 0.00 0.00 +0.075 S ATOM 23 O LIG 1 3.994 -0.714 2.295 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 3.385 1.691 2.600 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 3.606 0.734 0.187 0.00 0.00 +0.109 A ATOM 26 C LIG 1 3.680 -0.344 -0.705 0.00 0.00 +0.031 A ATOM 27 C LIG 1 3.965 -0.105 -2.052 0.00 0.00 +0.034 A ATOM 28 C LIG 1 4.196 1.208 -2.490 0.00 0.00 +0.126 A ATOM 29 C LIG 1 4.173 2.279 -1.585 0.00 0.00 +0.034 A ATOM 30 C LIG 1 3.878 2.039 -0.241 0.00 0.00 +0.031 A BRANCH 28 31 ATOM 31 N LIG 1 4.468 1.465 -3.910 0.00 0.00 +0.056 N ATOM 32 O LIG 1 4.544 0.486 -4.670 0.00 0.00 -0.126 OA ATOM 33 O LIG 1 4.627 2.644 -4.263 0.00 0.00 -0.126 OA ENDBRANCH 28 31 ENDBRANCH 22 25 ENDBRANCH 10 22 BRANCH 4 34 ATOM 34 C LIG 1 -2.579 -1.073 0.051 0.00 0.00 +0.149 C BRANCH 34 35 ATOM 35 C LIG 1 -3.134 -2.064 1.079 0.00 0.00 -0.019 A ATOM 36 C LIG 1 -3.693 -3.325 0.657 0.00 0.00 -0.013 A ATOM 37 C LIG 1 -4.142 -4.239 1.646 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -4.668 -5.491 1.286 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -4.782 -5.868 -0.048 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -4.371 -4.992 -1.039 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -4.069 -3.901 2.999 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -3.591 -2.659 3.399 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -3.841 -3.744 -0.693 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -3.148 -1.722 2.457 0.00 0.00 -0.045 A ATOM 45 C LIG 1 -2.673 -0.395 2.985 0.00 0.00 +0.044 C ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8