@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439889 70 75 1 SMALL USER_CHARGES @ATOM 1 S1 9.2918 -5.5861 -1.5295 S.3 1 noname -0.2063 2 C1 7.7378 -5.6481 -0.7595 C.2 1 noname 0.0405 3 C2 9.1618 -3.8611 -1.5235 C.2 1 noname 0.0149 4 C3 7.0877 -6.8469 -0.3915 C.2 1 noname -0.0023 5 C4 7.1447 -4.3950 -0.5335 C.2 1 noname 0.0283 6 C5 7.9777 -3.3590 -0.9685 C.2 1 noname 0.0034 7 C6 10.1477 -2.9990 -2.0294 C.2 1 noname -0.0247 8 C7 7.7097 -8.1109 -0.5604 C.2 1 noname 0.0090 9 C8 5.7967 -6.7519 0.1734 C.2 1 noname -0.0199 10 C9 5.8647 -4.3070 0.0575 C.2 1 noname 0.0292 11 C10 7.7667 -1.9650 -0.9194 C.2 1 noname -0.0416 12 C11 9.9376 -1.6090 -1.9774 C.2 1 noname -0.0574 13 C12 8.9956 -8.3748 -0.0294 C.2 1 noname 0.0535 14 C13 7.0356 -9.1458 -1.2474 C.2 1 noname -0.0202 15 C14 5.1957 -5.5009 0.3955 C.2 1 noname -0.0078 16 O1 5.3197 -3.0790 0.2935 O.3 1 noname -0.2690 17 C15 8.7506 -1.0939 -1.4253 C.2 1 noname -0.0565 18 O2 9.6555 -7.4028 0.6846 O.3 1 noname -0.1934 19 C16 9.6045 -9.6397 -0.2023 C.2 1 noname 0.0217 20 C17 7.6355 -10.4037 -1.4193 C.2 1 noname -0.0510 21 C18 3.9187 -2.8629 0.4725 C.3 1 noname 0.0661 22 C19 10.9194 -7.5617 1.2047 C.2 1 noname -0.0514 23 C20 10.8944 -9.8377 0.3466 C.2 1 noname 0.0918 24 C21 8.9165 -10.6506 -0.9032 C.2 1 noname -0.0101 25 C22 3.6726 -1.3529 0.6056 C.3 1 noname 0.0223 26 N1 11.4783 -6.4797 1.8417 N.3 1 noname -0.1049 27 C23 11.5493 -8.8046 1.0427 C.2 1 noname 0.0683 28 O3 11.4893 -10.9316 0.2227 O.2 1 noname -0.2932 29 N2 4.3015 -0.6058 -0.5053 N.3 1 noname -0.3015 30 C24 12.7872 -6.4476 2.4277 C.3 1 noname 0.0286 31 C25 10.7643 -5.2397 1.9488 C.3 1 noname 0.0286 32 C26 3.6425 -0.8728 -1.8052 C.3 1 noname -0.0046 33 C27 4.3635 0.8381 -0.1962 C.3 1 noname -0.0046 34 C28 13.6112 -5.3326 1.7628 C.3 1 noname 0.0599 35 C29 11.5812 -4.1287 1.2718 C.3 1 noname 0.0599 36 C30 4.6464 -1.5627 -2.7341 C.3 1 noname -0.0524 37 C31 5.3574 1.5501 -1.1241 C.3 1 noname -0.0524 38 O4 12.8941 -4.1016 1.8298 O.3 1 noname -0.3786 39 H1 11.0066 -3.3770 -2.4304 H 1 noname 0.0637 40 H2 5.2917 -7.5968 0.4475 H 1 noname 0.0630 41 H3 6.9126 -1.5719 -0.5254 H 1 noname 0.0629 42 H4 10.6476 -0.9740 -2.3423 H 1 noname 0.0623 43 H5 6.1046 -8.9867 -1.6353 H 1 noname 0.0630 44 H6 4.2696 -5.4668 0.8205 H 1 noname 0.0650 45 H7 8.6015 -0.0859 -1.3913 H 1 noname 0.0622 46 H8 7.1385 -11.1396 -1.9222 H 1 noname 0.0623 47 H9 3.3677 -3.2518 -0.3843 H 1 noname 0.0585 48 H10 3.5716 -3.3569 1.3816 H 1 noname 0.0585 49 H11 9.3424 -11.5696 -1.0372 H 1 noname 0.0631 50 H12 2.6006 -1.1559 0.6366 H 1 noname 0.0454 51 H13 4.1136 -1.0338 1.5516 H 1 noname 0.0454 52 H14 12.4783 -8.9806 1.4158 H 1 noname 0.0702 53 H15 12.6902 -6.2216 3.4907 H 1 noname 0.0459 54 H16 13.3392 -7.3796 2.3317 H 1 noname 0.0459 55 H17 10.6403 -4.9916 3.0038 H 1 noname 0.0459 56 H18 9.7753 -5.2667 1.4888 H 1 noname 0.0459 57 H19 2.7725 -1.5207 -1.6861 H 1 noname 0.0427 58 H20 3.3075 0.0502 -2.2801 H 1 noname 0.0427 59 H21 3.3755 1.2901 -0.2972 H 1 noname 0.0427 60 H22 4.7104 0.9811 0.8277 H 1 noname 0.0427 61 H23 14.5641 -5.2246 2.2818 H 1 noname 0.0580 62 H24 13.7991 -5.5916 0.7199 H 1 noname 0.0580 63 H25 11.0951 -3.1666 1.4329 H 1 noname 0.0580 64 H26 11.6442 -4.3246 0.2009 H 1 noname 0.0580 65 H27 4.1834 -1.7407 -3.7040 H 1 noname 0.0243 66 H28 5.5223 -0.9277 -2.8650 H 1 noname 0.0243 67 H29 4.9534 -2.5157 -2.3021 H 1 noname 0.0243 68 H30 5.4384 2.5971 -0.8321 H 1 noname 0.0243 69 H31 6.3363 1.0772 -1.0391 H 1 noname 0.0243 70 H32 5.0184 1.4942 -2.1580 H 1 noname 0.0243 @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 39 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 40 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 41 1 22 12 17 1 23 12 42 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 43 1 28 15 44 1 29 16 21 1 30 17 45 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 46 1 36 21 25 1 37 21 47 1 38 21 48 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 49 1 44 25 29 1 45 25 50 1 46 25 51 1 47 26 30 1 48 26 31 1 49 27 52 1 50 29 32 1 51 29 33 1 52 30 34 1 53 30 53 1 54 30 54 1 55 31 35 1 56 31 55 1 57 31 56 1 58 32 36 1 59 32 57 1 60 32 58 1 61 33 37 1 62 33 59 1 63 33 60 1 64 34 38 1 65 34 61 1 66 34 62 1 67 35 38 1 68 35 63 1 69 35 64 1 70 36 65 1 71 36 66 1 72 36 67 1 73 37 68 1 74 37 69 1 75 37 70 1 @SUBSTRUCTURE 1 noname 1