REMARK Name = BDB052464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.624 -0.772 -1.151 0.00 0.00 +0.141 A ATOM 2 N LIG 1 1.403 -0.397 -0.636 0.00 0.00 -0.335 N ATOM 3 H LIG 1 1.262 0.131 0.209 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 0.404 -0.871 -1.446 0.00 0.00 +0.108 A ATOM 5 C LIG 1 1.094 -1.554 -2.438 0.00 0.00 +0.180 A ATOM 6 N LIG 1 0.492 -2.215 -3.449 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 -0.857 -2.160 -3.415 0.00 0.00 +0.130 A ATOM 8 C LIG 1 -1.620 -1.500 -2.453 0.00 0.00 +0.059 A ATOM 9 BR LIG 1 -3.513 -1.545 -2.636 0.00 0.00 -0.047 Br ATOM 10 C LIG 1 -0.995 -0.799 -1.400 0.00 0.00 +0.073 A ATOM 11 N LIG 1 2.444 -1.479 -2.252 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 6.509 0.181 0.547 0.00 0.00 +0.029 A ATOM 13 C LIG 1 5.314 0.570 1.177 0.00 0.00 +0.024 A ATOM 14 C LIG 1 4.046 0.270 0.648 0.00 0.00 +0.013 A ATOM 15 C LIG 1 3.920 -0.432 -0.552 0.00 0.00 +0.017 A ATOM 16 C LIG 1 5.095 -0.815 -1.201 0.00 0.00 +0.013 A ATOM 17 C LIG 1 6.356 -0.509 -0.666 0.00 0.00 +0.024 A BRANCH 12 19 ATOM 18 C LIG 1 7.867 0.811 2.502 0.00 0.00 +0.129 C ATOM 19 N LIG 1 7.764 0.503 1.076 0.00 0.00 -0.336 N ATOM 20 C LIG 1 8.962 -0.073 0.468 0.00 0.00 +0.129 C ENDBRANCH 12 19 ENDBRANCH 1 15 BRANCH 10 21 ATOM 21 N LIG 1 -1.725 -0.132 -0.418 0.00 0.00 -0.325 N ATOM 22 C LIG 1 -1.402 1.271 -0.133 0.00 0.00 +0.120 C ATOM 23 C LIG 1 -2.603 1.947 0.582 0.00 0.00 +0.104 C ATOM 24 N LIG 1 -3.317 1.122 1.597 0.00 0.00 -0.291 NA ATOM 25 C LIG 1 -2.508 -0.062 1.955 0.00 0.00 +0.104 C ATOM 26 C LIG 1 -2.054 -0.949 0.766 0.00 0.00 +0.120 C BRANCH 24 27 ATOM 27 C LIG 1 -4.649 0.701 1.088 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -5.646 1.868 1.008 0.00 0.00 +0.233 C ATOM 29 N LIG 1 -6.907 1.704 0.519 0.00 0.00 -0.264 N ATOM 30 H LIG 1 -7.439 2.565 0.509 0.00 0.00 +0.157 HD ATOM 31 O LIG 1 -5.352 3.013 1.374 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 -7.618 0.642 0.036 0.00 0.00 +0.164 A ATOM 33 S LIG 1 -7.037 -0.955 -0.045 0.00 0.00 -0.061 S ATOM 34 C LIG 1 -8.522 -1.468 -0.723 0.00 0.00 +0.068 A ATOM 35 C LIG 1 -9.367 -0.387 -0.834 0.00 0.00 +0.120 A ATOM 36 N LIG 1 -8.847 0.815 -0.395 0.00 0.00 -0.233 NA ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 10 21 TORSDOF 6