REMARK Name = BDB043614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.858 1.300 -0.418 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.370 1.133 -1.445 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.167 2.078 -1.749 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.356 0.437 -0.821 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.423 -0.763 -0.558 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.599 0.530 -1.980 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.396 -0.270 -0.899 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 2.906 -1.613 -0.793 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 1.946 -1.539 -0.589 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.885 -0.354 -1.251 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 7.011 -1.049 -0.337 0.00 0.00 -0.315 N ATOM 12 H LIG 1 7.263 -1.196 -1.307 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.747 -0.589 -0.025 0.00 0.00 +0.216 C ATOM 14 O LIG 1 5.393 -0.331 1.122 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 7.994 -1.351 0.685 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 8.704 -0.098 1.226 0.00 0.00 +0.003 C ATOM 17 C LIG 1 9.537 0.590 0.139 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 10.712 -1.377 2.247 0.00 0.00 +0.004 C ATOM 19 C LIG 1 9.550 -0.420 2.476 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 2.313 -0.294 -3.254 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 1.615 0.483 -4.392 0.00 0.00 -0.015 C ATOM 22 C LIG 1 2.453 1.656 -4.902 0.00 0.00 +0.007 C ATOM 23 C LIG 1 1.303 -0.470 -5.550 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.927 0.396 -0.007 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -1.619 -0.414 0.523 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -3.091 0.286 -0.731 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -3.365 1.036 -1.664 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.042 -0.822 -0.288 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -3.370 -2.192 -0.518 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -4.321 -3.271 -1.006 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -4.864 -3.275 -2.325 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -5.772 -4.304 -2.685 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -6.335 -4.331 -3.972 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -6.011 -3.362 -4.918 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.117 -2.353 -4.590 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.109 -5.299 -1.756 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -5.558 -5.300 -0.480 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -4.551 -2.311 -3.313 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -4.667 -4.299 -0.112 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -4.474 -0.549 1.169 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -5.591 -1.433 1.691 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -5.424 -2.359 2.765 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -6.543 -3.136 3.169 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -6.421 -4.067 4.214 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -5.209 -4.253 4.875 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -4.102 -3.508 4.497 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -7.777 -2.985 2.522 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -7.932 -2.076 1.482 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -4.208 -2.576 3.460 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -6.851 -1.305 1.074 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 -0.479 2.261 0.717 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 -1.602 3.257 1.031 0.00 0.00 +0.004 C BRANCH 52 53 ATOM 53 C LIG 1 -1.231 4.272 2.116 0.00 0.00 +0.019 C BRANCH 53 54 ATOM 54 C LIG 1 -0.104 5.213 1.696 0.00 0.00 +0.103 C BRANCH 54 55 ATOM 55 N LIG 1 0.093 6.275 2.676 0.00 0.00 -0.327 N ATOM 56 H LIG 1 0.013 5.991 3.644 0.00 0.00 +0.148 HD BRANCH 55 57 ATOM 57 C LIG 1 0.914 7.374 2.490 0.00 0.00 +0.130 C ATOM 58 S LIG 1 1.758 7.722 1.091 0.00 0.00 -0.019 S BRANCH 57 59 ATOM 59 N LIG 1 0.927 8.143 3.639 0.00 0.00 -0.330 N ATOM 60 H LIG 1 0.123 8.015 4.240 0.00 0.00 +0.147 HD ATOM 61 C LIG 1 1.614 9.412 3.783 0.00 0.00 +0.127 C ENDBRANCH 57 59 ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 24