@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439939 77 83 1 SMALL USER_CHARGES @ATOM 1 S1 -1.7807 -2.6719 -6.0635 S.3 1 noname -0.1999 2 C1 -0.6768 -2.3919 -4.7544 C.2 1 noname 0.0381 3 C2 -0.4098 -2.9419 -7.0824 C.2 1 noname 0.0197 4 C3 -1.0858 -2.0568 -3.4434 C.2 1 noname 0.0010 5 C4 0.6811 -2.5358 -5.0884 C.2 1 noname 0.0190 6 C5 0.8330 -2.8489 -6.4434 C.2 1 noname 0.0012 7 C6 -0.5018 -3.2359 -8.4524 C.2 1 noname -0.0230 8 C7 -2.4518 -1.8678 -3.1144 C.2 1 noname 0.0090 9 C8 -0.0858 -1.8978 -2.4584 C.2 1 noname -0.0248 10 C9 1.6730 -2.3508 -4.0974 C.2 1 noname 0.0055 11 C10 2.0150 -3.0578 -7.1843 C.2 1 noname -0.0374 12 C11 0.6770 -3.4428 -9.1903 C.2 1 noname -0.0524 13 C12 -3.2618 -0.9518 -3.8283 C.2 1 noname 0.0537 14 C13 -3.0218 -2.5757 -2.0333 C.2 1 noname -0.0200 15 C14 1.2720 -2.0438 -2.7823 C.2 1 noname -0.0215 16 N1 2.9930 -2.4898 -4.3543 N.3 1 noname -0.1347 17 C15 1.9310 -3.3548 -8.5583 C.2 1 noname -0.0550 18 O1 -2.7249 -0.2217 -4.8623 O.3 1 noname -0.1934 19 C16 -4.6179 -0.7567 -3.4743 C.2 1 noname 0.0217 20 C17 -4.3679 -2.3897 -1.6803 C.2 1 noname -0.0510 21 C18 3.8829 -1.4677 -4.3323 C.2 1 noname 0.1298 22 C19 -3.4399 0.6852 -5.6103 C.2 1 noname -0.0514 23 C20 -5.3709 0.1812 -4.2193 C.2 1 noname 0.0918 24 C21 -5.1649 -1.4847 -2.3972 C.2 1 noname -0.0099 25 O2 3.5329 -0.2846 -4.1182 O.2 1 noname -0.2757 26 C22 5.3079 -1.7657 -4.5082 C.3 1 noname 0.0340 27 N2 -2.7810 1.3153 -6.6382 N.3 1 noname -0.1049 28 C23 -4.7870 0.8993 -5.2782 C.2 1 noname 0.0683 29 O3 -6.5759 0.3972 -3.9582 O.2 1 noname -0.2932 30 C24 5.8438 -2.6136 -3.3422 C.3 1 noname 0.0035 31 C25 -1.4190 0.9863 -6.9462 C.3 1 noname 0.0286 32 C26 -3.3430 2.3293 -7.4842 C.3 1 noname 0.0286 33 N3 5.6858 -1.8786 -2.0781 N.3 1 noname -0.3149 34 C27 -0.5531 2.2513 -6.8571 C.3 1 noname 0.0599 35 C28 -2.4780 3.5973 -7.3951 C.3 1 noname 0.0599 36 C29 6.0677 -2.7145 -0.9330 C.3 1 noname 0.0086 37 O4 -1.1181 3.2714 -7.6781 O.3 1 noname -0.3786 38 C30 5.7337 -1.9665 0.3659 C.3 1 noname 0.0196 39 N4 4.3476 -1.6484 0.4479 N.3 1 noname -0.0612 40 C31 3.3536 -2.5374 0.5910 C.2 1 noname -0.0353 41 C32 3.8436 -0.3254 0.3960 C.3 1 noname 0.0202 42 O5 3.4905 -3.7773 0.6641 O.2 1 noname -0.2920 43 N5 2.1805 -1.9103 0.6420 N.3 1 noname -0.0708 44 C33 2.3215 -0.5103 0.5350 C.3 1 noname 0.0173 45 H1 -1.4139 -3.2978 -8.9063 H 1 noname 0.0637 46 H2 -0.3399 -1.6588 -1.4983 H 1 noname 0.0630 47 H3 2.9319 -2.9958 -6.7473 H 1 noname 0.0629 48 H4 0.6230 -3.6578 -10.1863 H 1 noname 0.0623 49 H5 -2.4599 -3.2397 -1.4973 H 1 noname 0.0630 50 H6 1.9769 -1.9197 -2.0552 H 1 noname 0.0639 51 H7 3.3239 -3.3767 -4.5633 H 1 noname 0.1371 52 H8 2.7829 -3.5057 -9.0983 H 1 noname 0.0622 53 H9 -4.7669 -2.9127 -0.9002 H 1 noname 0.0623 54 H10 -6.1409 -1.3546 -2.1282 H 1 noname 0.0631 55 H11 5.4489 -2.3056 -5.4452 H 1 noname 0.0374 56 H12 5.8729 -0.8336 -4.5532 H 1 noname 0.0374 57 H13 -5.3620 1.5583 -5.7972 H 1 noname 0.0702 58 H14 5.3018 -3.5606 -3.2981 H 1 noname 0.0432 59 H15 6.9018 -2.8186 -3.5111 H 1 noname 0.0432 60 H16 -1.3711 0.6004 -7.9661 H 1 noname 0.0459 61 H17 -0.9921 0.2343 -6.2822 H 1 noname 0.0459 62 H18 -4.3640 2.6013 -7.2291 H 1 noname 0.0459 63 H19 -3.3340 1.9723 -8.5151 H 1 noname 0.0459 64 H20 4.6887 -1.6785 -1.9690 H 1 noname 0.1222 65 H21 0.4568 2.0274 -7.2001 H 1 noname 0.0580 66 H22 -0.5121 2.5924 -5.8221 H 1 noname 0.0580 67 H23 -2.5521 4.0184 -6.3911 H 1 noname 0.0580 68 H24 -2.8331 4.3324 -8.1181 H 1 noname 0.0580 69 H25 5.5257 -3.6615 -0.9580 H 1 noname 0.0441 70 H26 7.1397 -2.9145 -0.9670 H 1 noname 0.0441 71 H27 6.0186 -2.5804 1.2209 H 1 noname 0.0449 72 H28 6.3186 -1.0454 0.3920 H 1 noname 0.0449 73 H29 4.0905 0.1406 -0.5589 H 1 noname 0.0449 74 H30 4.2375 0.2686 1.2220 H 1 noname 0.0449 75 H31 1.3315 -2.3673 0.7431 H 1 noname 0.1324 76 H32 1.9495 -0.0173 1.4340 H 1 noname 0.0446 77 H33 1.8015 -0.1363 -0.3478 H 1 noname 0.0446 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 45 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 46 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 47 1 22 12 17 1 23 12 48 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 49 1 28 15 50 1 29 16 21 1 30 16 51 1 31 17 52 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 53 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 54 1 44 26 30 1 45 26 55 1 46 26 56 1 47 27 31 1 48 27 32 1 49 28 57 1 50 30 33 1 51 30 58 1 52 30 59 1 53 31 34 1 54 31 60 1 55 31 61 1 56 32 35 1 57 32 62 1 58 32 63 1 59 33 36 1 60 33 64 1 61 34 37 1 62 34 65 1 63 34 66 1 64 35 37 1 65 35 67 1 66 35 68 1 67 36 38 1 68 36 69 1 69 36 70 1 70 38 39 1 71 38 71 1 72 38 72 1 73 39 40 1 74 39 41 1 75 40 42 2 76 40 43 1 77 41 44 1 78 41 73 1 79 41 74 1 80 43 44 1 81 43 75 1 82 44 76 1 83 44 77 1 @SUBSTRUCTURE 1 noname 1