@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447843 94 98 1 SMALL USER_CHARGES @ATOM 1 O1 24.9106 -14.8978 2.7998 O.2 1 noname -0.2608 2 C1 24.2756 -14.1097 3.4848 C.2 1 noname 0.0946 3 O2 22.9515 -14.0246 3.3599 O.3 1 noname -0.2065 4 C2 24.9555 -13.3086 4.3239 C.2 1 noname 0.0522 5 C3 22.2274 -14.7916 2.3909 C.3 1 noname 0.0837 6 C4 24.4395 -12.6205 5.3560 C.2 1 noname -0.0242 7 C5 20.7183 -14.7716 2.7500 C.3 1 noname 0.0894 8 C6 22.5024 -14.2636 0.9689 C.3 1 noname -0.0198 9 C7 23.0394 -12.6645 5.7160 C.3 1 noname -0.0437 10 C8 25.3404 -11.8085 6.1381 C.3 1 noname -0.0437 11 C9 20.6273 -15.1375 4.1551 C.2 1 noname 0.1396 12 C10 20.1043 -13.3725 2.4720 C.3 1 noname -0.0016 13 C11 19.9452 -15.8106 1.9090 C.3 1 noname -0.0342 14 C12 21.9273 -12.8545 0.7169 C.3 1 noname -0.0323 15 O3 20.2102 -14.3684 5.0081 O.2 1 noname -0.2526 16 O4 21.0282 -16.3295 4.5551 O.3 1 noname -0.2163 17 C13 18.6602 -13.3334 2.6831 C.2 1 noname -0.0706 18 C14 20.4232 -12.8444 1.0530 C.3 1 noname -0.0402 19 C15 18.4712 -15.8495 2.3420 C.3 1 noname -0.0424 20 C16 22.6793 -11.7634 1.5050 C.3 1 noname -0.0598 21 C17 22.0932 -12.5354 -0.7820 C.3 1 noname -0.0598 22 C18 18.1361 -12.1573 3.0671 C.2 1 noname -0.0768 23 C19 17.7751 -14.4534 2.3421 C.3 1 noname -0.0056 24 C20 16.7341 -11.9033 3.3062 C.3 1 noname -0.0308 25 C21 16.5570 -14.4553 3.3481 C.3 1 noname -0.0197 26 C22 17.3450 -14.2184 0.8631 C.3 1 noname -0.0553 27 C23 15.7900 -13.1203 3.1232 C.3 1 noname -0.0260 28 C24 15.6079 -15.6573 3.0932 C.3 1 noname -0.0464 29 C25 17.0559 -14.5643 4.8202 C.3 1 noname -0.0585 30 C26 14.4139 -12.9832 3.8553 C.3 1 noname -0.0253 31 C27 14.2418 -15.5313 3.7882 C.3 1 noname -0.0487 32 C28 13.5548 -14.2022 3.4003 C.3 1 noname -0.0281 33 C29 13.7358 -11.6962 3.3193 C.3 1 noname -0.0448 34 C30 14.5568 -12.8592 5.3994 C.3 1 noname -0.0591 35 C31 12.0427 -14.1322 3.7784 C.3 1 noname -0.0060 36 C32 12.2547 -11.5771 3.7144 C.3 1 noname -0.0259 37 C33 11.4606 -12.8021 3.2404 C.3 1 noname 0.0595 38 C34 11.7636 -14.2901 5.2895 C.3 1 noname -0.0572 39 C35 11.2776 -15.2702 3.0634 C.3 1 noname -0.0572 40 O5 10.1045 -12.6401 3.6384 O.3 1 noname -0.3924 41 H1 25.9325 -13.2296 4.1690 H 1 noname 0.0685 42 H2 22.5744 -15.8256 2.4400 H 1 noname 0.0621 43 H3 22.0593 -14.9595 0.2559 H 1 noname 0.0299 44 H4 23.5774 -14.2465 0.7909 H 1 noname 0.0299 45 H5 22.8573 -12.1264 6.6461 H 1 noname 0.0276 46 H6 22.4393 -12.2064 4.9300 H 1 noname 0.0276 47 H7 22.7263 -13.7005 5.8541 H 1 noname 0.0276 48 H8 24.8054 -11.2544 6.9091 H 1 noname 0.0276 49 H9 26.0834 -12.4475 6.6181 H 1 noname 0.0276 50 H10 25.8494 -11.0944 5.4891 H 1 noname 0.0276 51 H11 20.5753 -12.6824 3.1751 H 1 noname 0.0361 52 H12 20.0042 -15.5665 0.8500 H 1 noname 0.0279 53 H13 20.3812 -16.8006 2.0540 H 1 noname 0.0279 54 H14 20.9422 -16.4675 5.5212 H 1 noname 0.2213 55 H15 19.9132 -13.4524 0.3120 H 1 noname 0.0278 56 H16 20.0532 -11.8214 0.9611 H 1 noname 0.0278 57 H17 18.4391 -16.3065 3.3251 H 1 noname 0.0276 58 H18 17.9351 -16.5195 1.6690 H 1 noname 0.0276 59 H19 23.7502 -11.8463 1.3180 H 1 noname 0.0236 60 H20 22.3382 -10.7783 1.1851 H 1 noname 0.0236 61 H21 22.4982 -11.8553 2.5731 H 1 noname 0.0236 62 H22 23.1522 -12.5363 -1.0449 H 1 noname 0.0236 63 H23 21.5772 -13.2834 -1.3830 H 1 noname 0.0236 64 H24 21.6732 -11.5523 -1.0009 H 1 noname 0.0236 65 H25 18.7541 -11.3973 3.2242 H 1 noname 0.0575 66 H26 16.4130 -11.1142 2.6262 H 1 noname 0.0313 67 H27 16.6530 -11.5162 4.3192 H 1 noname 0.0313 68 H28 16.4669 -14.8043 0.6071 H 1 noname 0.0239 69 H29 17.1230 -13.1663 0.6761 H 1 noname 0.0239 70 H30 18.1380 -14.5193 0.1821 H 1 noname 0.0239 71 H31 15.5199 -13.1112 2.0682 H 1 noname 0.0317 72 H32 16.0849 -16.5753 3.4362 H 1 noname 0.0272 73 H33 15.4088 -15.7623 2.0302 H 1 noname 0.0272 74 H34 16.2269 -14.7343 5.4983 H 1 noname 0.0236 75 H35 17.7379 -15.3973 4.9513 H 1 noname 0.0236 76 H36 17.5709 -13.6562 5.1283 H 1 noname 0.0236 77 H37 14.3598 -15.6153 4.8653 H 1 noname 0.0270 78 H38 13.6368 -16.3702 3.4512 H 1 noname 0.0270 79 H39 13.5637 -14.1822 2.3083 H 1 noname 0.0315 80 H40 13.7927 -11.6851 2.2293 H 1 noname 0.0273 81 H41 14.2658 -10.8211 3.6974 H 1 noname 0.0273 82 H42 13.8787 -12.1081 5.7964 H 1 noname 0.0236 83 H43 14.3328 -13.8011 5.8914 H 1 noname 0.0236 84 H44 15.5618 -12.5631 5.6844 H 1 noname 0.0236 85 H45 12.1496 -11.4641 4.7914 H 1 noname 0.0293 86 H46 11.8406 -10.6870 3.2384 H 1 noname 0.0293 87 H47 11.4936 -12.8211 2.1494 H 1 noname 0.0605 88 H48 10.6906 -14.3971 5.4525 H 1 noname 0.0237 89 H49 12.2646 -15.1791 5.6725 H 1 noname 0.0237 90 H50 12.1016 -13.4191 5.8425 H 1 noname 0.0237 91 H51 10.2025 -15.1171 3.1674 H 1 noname 0.0237 92 H52 11.5286 -15.2831 2.0024 H 1 noname 0.0237 93 H53 11.5265 -16.2362 3.5025 H 1 noname 0.0237 94 H54 9.6775 -11.8260 3.2995 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 41 1 7 5 7 1 8 5 8 1 9 5 42 1 10 6 9 1 11 6 10 1 12 7 11 1 13 7 12 1 14 7 13 1 15 8 14 1 16 8 43 1 17 8 44 1 18 9 45 1 19 9 46 1 20 9 47 1 21 10 48 1 22 10 49 1 23 10 50 1 24 11 15 2 25 11 16 1 26 12 17 1 27 12 18 1 28 12 51 1 29 13 19 1 30 13 52 1 31 13 53 1 32 14 20 1 33 14 21 1 34 14 18 1 35 16 54 1 36 17 22 2 37 17 23 1 38 18 55 1 39 18 56 1 40 19 23 1 41 19 57 1 42 19 58 1 43 20 59 1 44 20 60 1 45 20 61 1 46 21 62 1 47 21 63 1 48 21 64 1 49 22 24 1 50 22 65 1 51 23 25 1 52 23 26 1 53 24 27 1 54 24 66 1 55 24 67 1 56 25 28 1 57 25 29 1 58 25 27 1 59 26 68 1 60 26 69 1 61 26 70 1 62 27 30 1 63 27 71 1 64 28 31 1 65 28 72 1 66 28 73 1 67 29 74 1 68 29 75 1 69 29 76 1 70 30 32 1 71 30 33 1 72 30 34 1 73 31 32 1 74 31 77 1 75 31 78 1 76 32 35 1 77 32 79 1 78 33 36 1 79 33 80 1 80 33 81 1 81 34 82 1 82 34 83 1 83 34 84 1 84 35 37 1 85 35 38 1 86 35 39 1 87 36 37 1 88 36 85 1 89 36 86 1 90 37 40 1 91 37 87 1 92 38 88 1 93 38 89 1 94 38 90 1 95 39 91 1 96 39 92 1 97 39 93 1 98 40 94 1 @SUBSTRUCTURE 1 noname 1