@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439944 74 79 1 SMALL USER_CHARGES @ATOM 1 S1 7.7929 -6.7155 0.8936 S.3 1 noname -0.2059 2 C1 6.1077 -6.6315 0.4866 C.2 1 noname 0.0406 3 C2 7.9419 -5.0814 0.3486 C.2 1 noname 0.0152 4 C3 5.2116 -7.7135 0.6376 C.2 1 noname -0.0021 5 C4 5.6806 -5.3874 -0.0043 C.2 1 noname 0.0286 6 C5 6.7517 -4.4903 -0.0923 C.2 1 noname 0.0036 7 C6 9.1559 -4.3733 0.3327 C.2 1 noname -0.0247 8 C7 5.6546 -8.9795 1.0947 C.2 1 noname 0.0090 9 C8 3.8565 -7.4994 0.2997 C.2 1 noname -0.0198 10 C9 4.3255 -5.1823 -0.3472 C.2 1 noname 0.0295 11 C10 6.7657 -3.1582 -0.5573 C.2 1 noname -0.0413 12 C11 9.1688 -3.0482 -0.1352 C.2 1 noname -0.0572 13 C12 6.7196 -9.6585 0.4557 C.2 1 noname 0.0535 14 C13 5.0245 -9.6005 2.1988 C.2 1 noname -0.0202 15 C14 3.4224 -6.2553 -0.1862 C.2 1 noname -0.0074 16 O1 3.9244 -3.9533 -0.7872 O.3 1 noname -0.2634 17 C15 7.9787 -2.4431 -0.5782 C.2 1 noname -0.0564 18 O2 7.3136 -9.1044 -0.6532 O.3 1 noname -0.1934 19 C16 7.1716 -10.9125 0.9308 C.2 1 noname 0.0217 20 C17 5.4635 -10.8475 2.6689 C.2 1 noname -0.0510 21 C18 2.7293 -3.7342 -1.5452 C.3 1 noname 0.1270 22 C19 8.3626 -9.6814 -1.3272 C.2 1 noname -0.0514 23 C20 8.2486 -11.5295 0.2498 C.2 1 noname 0.0918 24 C21 6.5385 -11.4995 2.0439 C.2 1 noname -0.0101 25 C22 2.5703 -2.2911 -1.7681 C.2 1 noname 0.0547 26 N1 8.8616 -8.9994 -2.4101 N.3 1 noname -0.1049 27 C23 8.8436 -10.9175 -0.8681 C.2 1 noname 0.0683 28 O3 8.7006 -12.6355 0.6229 O.2 1 noname -0.2932 29 O4 2.6442 -1.8710 -2.9462 O.2 1 noname -0.2863 30 N2 2.3352 -1.4190 -0.7420 N.3 1 noname -0.0629 31 C24 9.9496 -9.4373 -3.2371 C.3 1 noname 0.0286 32 C25 8.3065 -7.7353 -2.8001 C.3 1 noname 0.0286 33 C26 2.2412 -0.0119 -0.9930 C.3 1 noname 0.0183 34 C27 2.1752 -1.8969 0.5950 C.3 1 noname -0.0056 35 C28 11.0566 -8.3722 -3.2261 C.3 1 noname 0.0599 36 C29 9.4105 -6.6691 -2.7600 C.3 1 noname 0.0599 37 C30 3.6102 0.5951 -1.3569 C.3 1 noname 0.0109 38 O5 10.5075 -7.0981 -3.5640 O.3 1 noname -0.3786 39 N3 4.6682 0.2382 -0.3859 N.3 1 noname -0.3080 40 C31 5.9762 0.6703 -0.9088 C.3 1 noname -0.0136 41 C32 4.4431 0.8843 0.9211 C.3 1 noname -0.0136 42 H1 10.0159 -4.8183 0.6548 H 1 noname 0.0637 43 H2 3.1774 -8.2564 0.3947 H 1 noname 0.0630 44 H3 5.9146 -2.7011 -0.8842 H 1 noname 0.0629 45 H4 10.0458 -2.5241 -0.1541 H 1 noname 0.0623 46 H5 4.2474 -9.1384 2.6739 H 1 noname 0.0630 47 H6 2.4373 -6.1352 -0.4202 H 1 noname 0.0650 48 H7 7.9956 -1.4820 -0.9182 H 1 noname 0.0622 49 H8 5.0024 -11.2805 3.4700 H 1 noname 0.0623 50 H9 1.8512 -4.1041 -1.0151 H 1 noname 0.0670 51 H10 2.8113 -4.2481 -2.5042 H 1 noname 0.0670 52 H11 6.8515 -12.4045 2.4000 H 1 noname 0.0631 53 H12 9.6175 -11.3884 -1.3311 H 1 noname 0.0702 54 H13 9.5875 -9.5533 -4.2602 H 1 noname 0.0459 55 H14 10.3875 -10.3833 -2.9271 H 1 noname 0.0459 56 H15 7.4884 -7.4032 -2.1600 H 1 noname 0.0459 57 H16 7.9284 -7.8102 -3.8201 H 1 noname 0.0459 58 H17 1.5430 0.1701 -1.8120 H 1 noname 0.0448 59 H18 1.8581 0.5121 -0.1179 H 1 noname 0.0448 60 H19 1.9281 -1.0869 1.2811 H 1 noname 0.0399 61 H20 1.3691 -2.6309 0.6380 H 1 noname 0.0399 62 H21 3.1032 -2.3599 0.9341 H 1 noname 0.0399 63 H22 11.8246 -8.6362 -3.9530 H 1 noname 0.0580 64 H23 11.5046 -8.3261 -2.2330 H 1 noname 0.0580 65 H24 9.0234 -5.7251 -3.1460 H 1 noname 0.0580 66 H25 9.7424 -6.5271 -1.7310 H 1 noname 0.0580 67 H26 3.8941 0.2232 -2.3429 H 1 noname 0.0443 68 H27 3.5091 1.6792 -1.4179 H 1 noname 0.0443 69 H28 6.7612 0.3993 -0.2037 H 1 noname 0.0394 70 H29 6.1761 0.1753 -1.8598 H 1 noname 0.0394 71 H30 5.9891 1.7513 -1.0588 H 1 noname 0.0394 72 H31 5.2571 0.6303 1.6012 H 1 noname 0.0394 73 H32 4.3981 1.9684 0.8082 H 1 noname 0.0394 74 H33 3.5120 0.5333 1.3612 H 1 noname 0.0394 @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 42 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 43 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 44 1 22 12 17 1 23 12 45 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 46 1 28 15 47 1 29 16 21 1 30 17 48 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 49 1 36 21 25 1 37 21 50 1 38 21 51 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 52 1 44 25 29 2 45 25 30 1 46 26 31 1 47 26 32 1 48 27 53 1 49 30 33 1 50 30 34 1 51 31 35 1 52 31 54 1 53 31 55 1 54 32 36 1 55 32 56 1 56 32 57 1 57 33 37 1 58 33 58 1 59 33 59 1 60 34 60 1 61 34 61 1 62 34 62 1 63 35 38 1 64 35 63 1 65 35 64 1 66 36 38 1 67 36 65 1 68 36 66 1 69 37 39 1 70 37 67 1 71 37 68 1 72 39 40 1 73 39 41 1 74 40 69 1 75 40 70 1 76 40 71 1 77 41 72 1 78 41 73 1 79 41 74 1 @SUBSTRUCTURE 1 noname 1