REMARK Name = BDB044901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.451 0.956 0.983 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.957 1.056 0.343 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.851 2.060 0.177 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.769 0.359 0.235 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.689 -0.734 -0.329 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.204 0.529 -0.241 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.651 -0.787 0.451 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.775 -0.730 1.996 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.301 -2.071 2.600 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.825 -2.278 4.015 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.353 -2.335 4.047 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.009 -1.577 2.893 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.191 -0.359 2.482 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.288 1.633 -0.234 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.746 2.820 -0.848 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.518 3.382 -1.063 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.620 1.286 -0.950 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -6.457 2.449 -0.831 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.747 2.511 0.097 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.453 0.962 -2.446 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.809 1.550 -3.302 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.719 0.486 -3.197 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -7.291 -0.805 -2.612 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.631 0.172 0.589 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.425 -0.650 0.019 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.785 0.168 1.334 0.00 0.00 +0.217 C ATOM 27 O LIG 1 2.943 0.880 2.323 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.852 -0.796 0.838 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 5.236 -0.178 1.106 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 6.296 -0.701 0.149 0.00 0.00 +0.216 C ATOM 31 N LIG 1 7.557 -0.118 0.217 0.00 0.00 -0.303 N ATOM 32 C LIG 1 7.896 1.010 1.079 0.00 0.00 +0.132 C ATOM 33 O LIG 1 6.046 -1.597 -0.658 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 8.539 -0.498 -0.805 0.00 0.00 +0.129 C BRANCH 34 35 ATOM 35 C LIG 1 8.228 0.025 -2.214 0.00 0.00 +0.141 C BRANCH 35 36 ATOM 36 N LIG 1 8.270 1.470 -2.312 0.00 0.00 -0.335 N ATOM 37 C LIG 1 9.399 2.237 -2.343 0.00 0.00 +0.199 A ATOM 38 N LIG 1 9.106 3.516 -2.406 0.00 0.00 -0.244 NA ATOM 39 C LIG 1 7.736 3.573 -2.449 0.00 0.00 +0.130 A ATOM 40 C LIG 1 7.195 2.309 -2.397 0.00 0.00 +0.107 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 41 ATOM 41 C LIG 1 3.713 -2.152 1.551 0.00 0.00 +0.048 C BRANCH 41 42 ATOM 42 C LIG 1 2.541 -2.965 1.059 0.00 0.00 -0.047 A ATOM 43 C LIG 1 2.587 -3.576 -0.202 0.00 0.00 +0.003 A ATOM 44 C LIG 1 1.492 -4.297 -0.677 0.00 0.00 +0.000 A ATOM 45 C LIG 1 0.345 -4.418 0.104 0.00 0.00 +0.000 A ATOM 46 C LIG 1 0.294 -3.824 1.364 0.00 0.00 +0.000 A ATOM 47 C LIG 1 1.387 -3.101 1.841 0.00 0.00 +0.003 A ENDBRANCH 41 42 ENDBRANCH 28 41 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 48 ATOM 48 C LIG 1 0.658 2.463 0.803 0.00 0.00 +0.087 C BRANCH 48 49 ATOM 49 C LIG 1 0.636 2.901 -0.624 0.00 0.00 +0.051 A ATOM 50 N LIG 1 -0.570 3.348 -1.137 0.00 0.00 -0.252 NA ATOM 51 C LIG 1 -0.423 3.662 -2.405 0.00 0.00 +0.156 A ATOM 52 S LIG 1 1.152 3.457 -3.053 0.00 0.00 -0.084 S ATOM 53 C LIG 1 1.686 2.899 -1.522 0.00 0.00 +0.070 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 21