@MOLECULE DB03117 96 98 1 SMALL USER_CHARGES @ATOM 1 S1 13.5502 6.0357 -9.3864 S.3 1 noname -0.1591 2 C1 14.2043 7.7118 -9.3344 C.3 1 noname 0.0053 3 C2 12.9897 5.5591 -7.7436 C.3 1 noname 0.0131 4 C3 14.6808 8.1169 -10.7308 C.3 1 noname 0.0511 5 C4 12.4337 4.1344 -7.7878 C.3 1 noname 0.0506 6 C5 13.5048 8.0584 -11.7078 C.2 1 noname 0.1367 7 C6 15.2113 9.4764 -10.6886 C.3 1 noname -0.0523 8 N1 12.0055 3.7704 -6.5329 N.2 1 noname -0.2307 9 O1 13.5532 7.2985 -12.6992 O.2 1 noname -0.2546 10 O2 12.4151 8.8274 -11.4992 O.3 1 noname -0.2179 11 C7 11.5030 2.6144 -6.3412 C.2 1 noname 0.0181 12 O3 11.3938 1.7671 -7.3474 O.3 1 noname -0.2652 13 C8 11.0576 2.2358 -5.0361 C.3 1 noname 0.0312 14 C9 10.5017 0.8111 -5.0803 C.3 1 noname 0.0491 15 N2 10.0735 0.4471 -3.8254 N.2 1 noname -0.2205 16 C10 9.5709 -0.7089 -3.6337 C.2 1 noname 0.0326 17 O4 9.4618 -1.5563 -4.6399 O.3 1 noname -0.2575 18 C11 9.1256 -1.0875 -2.3286 C.3 1 noname 0.1249 19 O5 9.8484 -2.2302 -1.8948 O.3 1 noname -0.3838 20 C12 7.6320 -1.4160 -2.3748 C.3 1 noname 0.0229 21 C13 7.1555 -1.8211 -0.9784 C.3 1 noname 0.0705 22 C14 6.8532 -0.1848 -2.8422 C.3 1 noname -0.0547 23 C15 7.3937 -2.5707 -3.3498 C.3 1 noname -0.0547 24 O6 5.7693 -2.1260 -1.0212 O.3 1 noname -0.1470 25 P1 5.2897 -2.5337 0.3842 P 1 noname 0.0666 26 O7 3.8840 -2.8429 0.3408 O.2 1 noname -0.1857 27 O8 5.5296 -1.3715 1.3657 O.3 1 noname -0.0271 28 O9 6.0736 -3.7730 0.8547 O.3 1 noname -0.1576 29 P2 5.0500 -1.7792 2.7712 P 1 noname 0.0671 30 O10 5.2743 -0.6924 3.6889 O.2 1 noname -0.1856 31 O11 3.5467 -2.1099 2.7247 O.3 1 noname -0.1456 32 O12 5.8339 -3.0184 3.2417 O.3 1 noname -0.1575 33 C16 3.1044 -2.4858 4.0207 C.3 1 noname 0.0915 34 C17 1.6108 -2.8143 3.9746 C.3 1 noname 0.1143 35 O13 1.3917 -3.8761 3.0779 O.3 1 noname -0.3482 36 C18 1.1499 -3.2882 5.3546 C.3 1 noname 0.1318 37 C19 0.1623 -4.4155 3.5324 C.3 1 noname 0.1590 38 O14 0.3163 -2.2992 5.9406 O.3 1 noname -0.1482 39 C20 0.3237 -4.5344 5.0496 C.3 1 noname 0.1271 40 N3 -0.1747 -5.5933 2.7949 N.3 1 noname 0.0257 41 P3 1.1042 -0.9841 6.0861 P 1 noname 0.0165 42 O15 -0.9482 -4.4228 5.6710 O.3 1 noname -0.3856 43 C21 -0.3097 -5.6389 1.4504 C.2 1 noname 0.1238 44 C22 -0.3817 -6.8645 3.2546 C.2 1 noname -0.0362 45 O16 0.2588 0.0187 6.6803 O.2 1 noname -0.1963 46 O17 1.5681 -0.5072 4.6972 O.3 1 noname -0.1643 47 O18 2.3325 -1.2184 6.9851 O.3 1 noname -0.1643 48 N4 -0.2214 -4.6669 0.4921 N.2 1 noname -0.2441 49 C23 -0.5549 -6.9851 1.1420 C.2 1 noname 0.0254 50 N5 -0.6131 -7.7217 2.2457 N.2 1 noname -0.2172 51 C24 -0.3528 -5.0206 -0.8295 C.2 1 noname 0.0503 52 C25 -0.6819 -7.3416 -0.2143 C.2 1 noname 0.0729 53 N6 -0.5701 -6.3422 -1.1366 N.2 1 noname -0.2575 54 N7 -0.9034 -8.6104 -0.5841 N.3 1 noname -0.1031 55 H1 13.3958 8.4109 -9.1205 H 1 noname 0.0388 56 H2 15.1129 7.7288 -8.7325 H 1 noname 0.0388 57 H3 13.8469 5.4851 -7.0745 H 1 noname 0.0399 58 H4 12.1298 6.1672 -7.4626 H 1 noname 0.0399 59 H5 15.4917 7.4693 -11.0643 H 1 noname 0.0414 60 H6 11.5338 4.1318 -8.4028 H 1 noname 0.0523 61 H7 13.2509 3.4497 -8.0147 H 1 noname 0.0523 62 H8 15.3326 9.7871 -9.6509 H 1 noname 0.0239 63 H9 16.1778 9.5051 -11.1917 H 1 noname 0.0239 64 H10 14.5197 10.1521 -11.1917 H 1 noname 0.0239 65 H11 12.2710 8.9291 -10.5556 H 1 noname 0.2213 66 H12 11.4300 0.8676 -7.0137 H 1 noname 0.2195 67 H13 11.9514 2.2280 -4.4123 H 1 noname 0.0372 68 H14 10.2343 2.9101 -4.8003 H 1 noname 0.0372 69 H15 9.6017 0.8084 -5.6953 H 1 noname 0.0520 70 H16 11.3188 0.1263 -5.3072 H 1 noname 0.0520 71 H17 9.4980 -2.4557 -4.3062 H 1 noname 0.2196 72 H18 9.3680 -0.2737 -1.6453 H 1 noname 0.0697 73 H19 9.8635 -2.2540 -0.9352 H 1 noname 0.2111 74 H20 7.6504 -2.7545 -0.7103 H 1 noname 0.0583 75 H21 7.2420 -0.9517 -0.3267 H 1 noname 0.0583 76 H22 6.5004 0.3729 -1.9746 H 1 noname 0.0238 77 H23 7.5043 0.4507 -3.4424 H 1 noname 0.0238 78 H24 6.0000 -0.5009 -3.4424 H 1 noname 0.0238 79 H25 7.2047 -3.4864 -2.7895 H 1 noname 0.0238 80 H26 6.5317 -2.3443 -3.9774 H 1 noname 0.0238 81 H27 8.2749 -2.7041 -3.9774 H 1 noname 0.0238 82 H28 6.0887 -3.7968 1.8143 H 1 noname 0.2283 83 H29 5.8490 -3.0423 4.2012 H 1 noname 0.2283 84 H30 3.6446 -3.4024 4.2578 H 1 noname 0.0605 85 H31 3.2362 -1.5995 4.6414 H 1 noname 0.0605 86 H32 1.0384 -1.9649 3.6019 H 1 noname 0.0657 87 H33 1.9464 -3.4321 6.0847 H 1 noname 0.0671 88 H34 -0.6963 -3.7985 3.2674 H 1 noname 0.0853 89 H35 0.7123 -5.4799 5.4278 H 1 noname 0.0674 90 H36 -0.8403 -4.4323 6.6249 H 1 noname 0.2107 91 H37 -0.3643 -7.1603 4.3035 H 1 noname 0.1016 92 H38 1.7533 -1.2687 4.1428 H 1 noname 0.2283 93 H39 2.0687 -1.1681 7.9068 H 1 noname 0.2283 94 H40 -0.2863 -4.2696 -1.6167 H 1 noname 0.1062 95 H41 -1.8486 -8.9381 -0.7235 H 1 noname 0.1258 96 H42 -0.1253 -9.2390 -0.7235 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 2 9 6 10 1 10 8 11 2 11 11 12 1 12 11 13 1 13 13 14 1 14 14 15 1 15 15 16 2 16 16 17 1 17 16 18 1 18 18 19 1 19 18 20 1 20 20 21 1 21 20 22 1 22 20 23 1 23 21 24 1 24 24 25 1 25 25 26 2 26 25 27 1 27 25 28 1 28 27 29 1 29 29 30 2 30 29 31 1 31 29 32 1 32 31 33 1 33 34 33 1 34 34 35 1 35 34 36 1 36 35 37 1 37 36 38 1 38 36 39 1 39 37 40 1 40 37 39 1 41 38 41 1 42 39 42 1 43 40 43 1 44 40 44 1 45 41 45 2 46 41 46 1 47 41 47 1 48 43 48 2 49 43 49 1 50 44 50 2 51 48 51 1 52 49 52 2 53 49 50 1 54 51 53 2 55 52 54 1 56 52 53 1 57 2 55 1 58 2 56 1 59 3 57 1 60 3 58 1 61 4 59 1 62 5 60 1 63 5 61 1 64 7 62 1 65 7 63 1 66 7 64 1 67 10 65 1 68 12 66 1 69 13 67 1 70 13 68 1 71 14 69 1 72 14 70 1 73 17 71 1 74 18 72 1 75 19 73 1 76 21 74 1 77 21 75 1 78 22 76 1 79 22 77 1 80 22 78 1 81 23 79 1 82 23 80 1 83 23 81 1 84 28 82 1 85 32 83 1 86 33 84 1 87 33 85 1 88 34 86 1 89 36 87 1 90 37 88 1 91 39 89 1 92 42 90 1 93 44 91 1 94 46 92 1 95 47 93 1 96 51 94 1 97 54 95 1 98 54 96 1 @SUBSTRUCTURE 1 noname 1