@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439760 82 86 1 SMALL USER_CHARGES @ATOM 1 F1 6.4569 -4.4194 5.1278 F 1 noname -0.1536 2 C1 7.3599 -3.9694 5.9549 C.2 1 noname 0.0621 3 C2 8.5378 -3.3593 5.4739 C.2 1 noname 0.0523 4 C3 7.1548 -4.1114 7.3389 C.2 1 noname 0.0275 5 O1 8.7888 -3.2363 4.1369 O.3 1 noname -0.1901 6 C4 9.4828 -2.8563 6.3869 C.2 1 noname -0.0008 7 C5 8.1228 -3.6493 8.2490 C.2 1 noname -0.0130 8 C6 9.1127 -4.3363 3.3870 C.2 1 noname 0.0164 9 C7 9.2797 -3.0043 7.7690 C.2 1 noname -0.0266 10 N1 7.9508 -3.8703 9.5720 N.3 1 noname -0.1294 11 C8 8.3707 -4.6303 2.2220 C.2 1 noname 0.0038 12 C9 10.1937 -5.1652 3.7500 C.2 1 noname -0.0059 13 C10 8.6177 -4.8312 10.2561 C.2 1 noname 0.0850 14 C11 8.7306 -5.7712 1.4600 C.2 1 noname 0.0407 15 C12 7.2776 -3.8432 1.8030 C.2 1 noname 0.0234 16 C13 10.5097 -6.2772 2.9571 C.2 1 noname -0.0051 17 O2 8.3427 -4.9822 11.4672 O.2 1 noname -0.2617 18 N2 9.5347 -5.6142 9.6441 N.3 1 noname 0.0765 19 N3 9.7746 -6.5432 1.8500 N.2 1 noname -0.2634 20 C14 8.0066 -6.1072 0.3040 C.2 1 noname 0.0346 21 C15 6.5446 -4.1862 0.6531 C.2 1 noname 0.0426 22 N4 10.1377 -6.5632 10.2192 N.2 1 noname -0.2610 23 C16 6.9225 -5.3141 -0.1078 C.2 1 noname 0.0550 24 O3 5.4895 -3.3951 0.3151 O.3 1 noname -0.2657 25 C17 11.0096 -7.3091 9.6432 C.2 1 noname 0.0198 26 O4 6.2635 -5.6811 -1.2378 O.3 1 noname -0.2611 27 C18 4.1765 -3.9591 0.2502 C.3 1 noname 0.0424 28 C19 11.5636 -8.3371 10.3793 C.2 1 noname -0.0314 29 C20 11.3666 -7.1151 8.2472 C.3 1 noname -0.0114 30 C21 6.3054 -4.8171 -2.3777 C.3 1 noname 0.0547 31 C22 10.7375 -9.2980 11.0013 C.2 1 noname -0.0350 32 C23 12.9636 -8.4440 10.5194 C.2 1 noname -0.0350 33 C24 10.2515 -7.6000 7.3073 C.3 1 noname -0.0597 34 C25 5.5274 -5.4720 -3.5247 C.3 1 noname -0.0162 35 C26 11.3015 -10.3500 11.7444 C.2 1 noname -0.0536 36 C27 13.5275 -9.4950 11.2624 C.2 1 noname -0.0536 37 C28 6.1633 -6.8200 -3.9067 C.3 1 noname 0.0004 38 C29 12.6965 -10.4490 11.8745 C.2 1 noname -0.0519 39 N5 5.5183 -7.4150 -5.0957 N.3 1 noname -0.3031 40 C30 6.3653 -8.5179 -5.5986 C.3 1 noname -0.0018 41 C31 4.1702 -7.9300 -4.7646 C.3 1 noname -0.0018 42 C32 5.7652 -9.1289 -6.8736 C.3 1 noname -0.0403 43 C33 3.4952 -8.5199 -6.0116 C.3 1 noname -0.0403 44 C34 4.3522 -9.6539 -6.5885 C.3 1 noname -0.0509 45 H1 6.3118 -4.5723 7.6829 H 1 noname 0.0671 46 H2 10.3298 -2.4013 6.0440 H 1 noname 0.0651 47 H3 9.9827 -2.6592 8.4240 H 1 noname 0.0640 48 H4 7.2787 -3.3562 10.0461 H 1 noname 0.1385 49 H5 10.7467 -4.9602 4.5831 H 1 noname 0.0666 50 H6 6.9996 -3.0221 2.3431 H 1 noname 0.0659 51 H7 11.2887 -6.8852 3.2111 H 1 noname 0.0840 52 H8 9.7197 -5.4542 8.7062 H 1 noname 0.1604 53 H9 8.2706 -6.9282 -0.2418 H 1 noname 0.0674 54 H10 3.4664 -3.1640 0.0222 H 1 noname 0.0535 55 H11 4.1144 -4.7171 -0.5307 H 1 noname 0.0535 56 H12 3.9105 -4.4040 1.2092 H 1 noname 0.0535 57 H13 11.5486 -6.0550 8.0643 H 1 noname 0.0330 58 H14 12.2785 -7.6580 7.9953 H 1 noname 0.0330 59 H15 5.8474 -3.8550 -2.1477 H 1 noname 0.0572 60 H16 7.3394 -4.6570 -2.6897 H 1 noname 0.0572 61 H17 9.7214 -9.2370 10.9114 H 1 noname 0.0629 62 H18 13.5785 -7.7560 10.0814 H 1 noname 0.0629 63 H19 10.5665 -7.4570 6.2733 H 1 noname 0.0234 64 H20 10.0595 -8.6600 7.4773 H 1 noname 0.0234 65 H21 9.3345 -7.0360 7.4783 H 1 noname 0.0234 66 H22 4.4973 -5.6200 -3.2037 H 1 noname 0.0303 67 H23 5.5423 -4.8099 -4.3907 H 1 noname 0.0303 68 H24 10.6974 -11.0420 12.1884 H 1 noname 0.0622 69 H25 14.5415 -9.5659 11.3575 H 1 noname 0.0622 70 H26 7.2163 -6.6360 -4.1256 H 1 noname 0.0431 71 H27 6.1003 -7.5070 -3.0606 H 1 noname 0.0431 72 H28 13.1064 -11.2130 12.4125 H 1 noname 0.0622 73 H29 6.4633 -9.2949 -4.8386 H 1 noname 0.0430 74 H30 7.3572 -8.1339 -5.8406 H 1 noname 0.0430 75 H31 4.2382 -8.6989 -3.9936 H 1 noname 0.0430 76 H32 3.5402 -7.1199 -4.3986 H 1 noname 0.0430 77 H33 5.7192 -8.3658 -7.6526 H 1 noname 0.0279 78 H34 6.3952 -9.9499 -7.2146 H 1 noname 0.0279 79 H35 3.3761 -7.7368 -6.7615 H 1 noname 0.0279 80 H36 2.5121 -8.9089 -5.7435 H 1 noname 0.0279 81 H37 4.4051 -10.4718 -5.8695 H 1 noname 0.0267 82 H38 3.9031 -10.0169 -7.5135 H 1 noname 0.0267 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 45 1 8 5 8 1 9 6 9 2 10 6 46 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 47 1 16 10 13 1 17 10 48 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 49 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 50 1 28 16 19 2 29 16 51 1 30 18 22 1 31 18 52 1 32 20 23 1 33 20 53 1 34 21 24 1 35 21 23 2 36 22 25 2 37 23 26 1 38 24 27 1 39 25 28 1 40 25 29 1 41 26 30 1 42 27 54 1 43 27 55 1 44 27 56 1 45 28 31 2 46 28 32 1 47 29 33 1 48 29 57 1 49 29 58 1 50 30 34 1 51 30 59 1 52 30 60 1 53 31 35 1 54 31 61 1 55 32 36 2 56 32 62 1 57 33 63 1 58 33 64 1 59 33 65 1 60 34 37 1 61 34 66 1 62 34 67 1 63 35 38 2 64 35 68 1 65 36 38 1 66 36 69 1 67 37 39 1 68 37 70 1 69 37 71 1 70 38 72 1 71 39 40 1 72 39 41 1 73 40 42 1 74 40 73 1 75 40 74 1 76 41 43 1 77 41 75 1 78 41 76 1 79 42 44 1 80 42 77 1 81 42 78 1 82 43 44 1 83 43 79 1 84 43 80 1 85 44 81 1 86 44 82 1 @SUBSTRUCTURE 1 noname 1