@MOLECULE DB01717 86 91 1 SMALL USER_CHARGES @ATOM 1 P1 6.1499 0.5492 -2.7278 P 1 noname 0.1122 2 O1 5.5488 -0.7966 -2.6991 O.2 1 noname -0.1761 3 O2 6.7715 0.7089 -4.1963 O.3 1 noname -0.0130 4 O3 4.9528 1.5502 -2.3595 O.3 1 noname -0.0130 5 O4 7.2529 0.5895 -1.5906 O.3 1 noname -0.1516 6 P2 8.0581 1.6290 -4.4399 P 1 noname 0.1107 7 P3 5.1161 3.1358 -2.4460 P 1 noname 0.1107 8 O5 8.6213 1.2927 -5.7541 O.2 1 noname -0.1762 9 O6 7.5412 3.1292 -4.4366 O.3 1 noname -0.0199 10 O7 9.1585 1.3999 -3.3242 O.3 1 noname -0.1516 11 O8 3.9627 3.7440 -1.7690 O.2 1 noname -0.1762 12 O9 6.4938 3.5867 -1.7762 O.3 1 noname -0.0199 13 O10 5.0502 3.5411 -3.9772 O.3 1 noname -0.1516 14 P4 8.6257 4.2827 -4.5254 P 1 noname 0.0686 15 P5 6.6550 5.1513 -1.4805 P 1 noname 0.0686 16 O11 7.9256 5.5697 -4.6415 O.2 1 noname -0.1855 17 O12 9.4893 4.0395 -5.8220 O.3 1 noname -0.1455 18 O13 9.5388 4.2372 -3.2291 O.3 1 noname -0.1575 19 O14 8.0193 5.4043 -0.9960 O.2 1 noname -0.1855 20 O15 5.5993 5.5816 -0.3826 O.3 1 noname -0.1455 21 O16 6.3385 5.9869 -2.7875 O.3 1 noname -0.1575 22 C1 10.3820 5.1308 -5.8929 C.3 1 noname 0.0915 23 C2 5.6687 6.9964 -0.2587 C.3 1 noname 0.0915 24 C3 10.7234 5.2916 -7.3528 C.3 1 noname 0.1130 25 C4 4.6052 7.4249 0.7258 C.3 1 noname 0.1130 26 O17 9.5712 5.5445 -8.1472 O.3 1 noname -0.3483 27 C5 11.6346 6.4956 -7.4641 C.3 1 noname 0.1127 28 O18 4.8018 8.7859 0.9855 O.3 1 noname -0.3483 29 C6 3.1841 7.3011 0.1813 C.3 1 noname 0.1127 30 C7 10.2023 6.0039 -9.3348 C.3 1 noname 0.1590 31 O19 12.9815 6.0423 -7.3763 O.3 1 noname -0.3873 32 C8 11.2068 7.0618 -8.8165 C.3 1 noname 0.1258 33 C9 3.5765 9.1377 1.6217 C.3 1 noname 0.1590 34 O20 2.7284 5.9615 0.3281 O.3 1 noname -0.3873 35 C10 2.4283 8.3057 1.0503 C.3 1 noname 0.1258 36 N1 9.2121 6.3531 -10.3175 N.3 1 noname 0.0257 37 O21 12.2977 7.2455 -9.7056 O.3 1 noname -0.3857 38 N2 3.4812 10.5518 1.6171 N.3 1 noname 0.0257 39 O22 1.7510 7.6788 2.1334 O.3 1 noname -0.3857 40 C11 8.3155 5.4896 -10.8375 C.2 1 noname 0.1238 41 C12 8.9917 7.5571 -10.9029 C.2 1 noname -0.0362 42 C13 3.4511 11.2701 2.7403 C.2 1 noname 0.1238 43 C14 3.7923 11.3863 0.5829 C.2 1 noname -0.0362 44 N3 8.0920 4.1581 -10.5982 N.2 1 noname -0.2441 45 C15 7.5534 6.2172 -11.7560 C.2 1 noname 0.0254 46 N4 7.9769 7.4838 -11.7868 N.2 1 noname -0.2172 47 N5 3.3086 10.8799 4.0526 N.2 1 noname -0.2441 48 C16 3.7376 12.5857 2.3557 C.2 1 noname 0.0254 49 N6 3.9449 12.6525 1.0282 N.2 1 noname -0.2172 50 C17 7.0937 3.5094 -11.2768 C.2 1 noname 0.0503 51 C18 6.5269 5.5495 -12.4569 C.2 1 noname 0.0729 52 C19 3.4718 11.8102 5.0399 C.2 1 noname 0.0503 53 C20 3.9102 13.5495 3.3776 C.2 1 noname 0.0729 54 N7 6.3435 4.2182 -12.1829 N.2 1 noname -0.2575 55 N8 5.7631 6.1893 -13.3530 N.3 1 noname -0.1031 56 N9 3.7954 13.0893 4.6731 N.2 1 noname -0.2575 57 N10 4.1702 14.8349 3.1026 N.3 1 noname -0.1031 58 H1 7.4916 -0.3071 -1.3445 H 1 noname 0.2283 59 H2 8.7566 1.4836 -2.4564 H 1 noname 0.2283 60 H3 5.0269 2.7479 -4.5175 H 1 noname 0.2283 61 H4 9.7081 3.3234 -2.9888 H 1 noname 0.2283 62 H5 6.1622 5.3871 -3.5160 H 1 noname 0.2283 63 H6 9.8233 6.0088 -5.5686 H 1 noname 0.0605 64 H7 11.2821 4.8291 -5.3573 H 1 noname 0.0605 65 H8 6.6433 7.2147 0.1779 H 1 noname 0.0605 66 H9 5.4074 7.3991 -1.2373 H 1 noname 0.0605 67 H10 11.1396 4.3653 -7.7488 H 1 noname 0.0657 68 H11 4.7212 6.8426 1.6399 H 1 noname 0.0657 69 H12 11.6294 7.2446 -6.6723 H 1 noname 0.0657 70 H13 3.0402 7.4461 -0.8894 H 1 noname 0.0657 71 H14 10.7033 5.2344 -9.9221 H 1 noname 0.0853 72 H15 13.2313 5.9583 -6.4532 H 1 noname 0.2106 73 H16 10.8403 8.0876 -8.7774 H 1 noname 0.0674 74 H17 3.5927 8.9343 2.6924 H 1 noname 0.0853 75 H18 2.6560 5.7486 1.2614 H 1 noname 0.2106 76 H19 1.6236 8.8301 0.5349 H 1 noname 0.0674 77 H20 13.1028 7.3812 -9.2006 H 1 noname 0.2107 78 H21 1.8101 6.7253 2.0389 H 1 noname 0.2107 79 H22 9.5563 8.4650 -10.6907 H 1 noname 0.1016 80 H23 3.9038 11.0826 -0.4579 H 1 noname 0.1016 81 H24 6.9003 2.4515 -11.0994 H 1 noname 0.1062 82 H25 3.3476 11.5399 6.0885 H 1 noname 0.1062 83 H26 6.0369 7.1009 -13.6906 H 1 noname 0.1258 84 H27 4.9136 5.7598 -13.6906 H 1 noname 0.1258 85 H28 5.1255 15.1460 2.9990 H 1 noname 0.1258 86 H29 3.4108 15.4928 2.9990 H 1 noname 0.1258 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 6 10 1 10 7 11 2 11 7 12 1 12 7 13 1 13 9 14 1 14 12 15 1 15 14 16 2 16 14 17 1 17 14 18 1 18 15 19 2 19 15 20 1 20 15 21 1 21 17 22 1 22 20 23 1 23 24 22 1 24 25 23 1 25 24 26 1 26 24 27 1 27 25 28 1 28 25 29 1 29 26 30 1 30 27 31 1 31 27 32 1 32 28 33 1 33 29 34 1 34 29 35 1 35 30 36 1 36 30 32 1 37 32 37 1 38 33 38 1 39 33 35 1 40 35 39 1 41 36 40 1 42 36 41 1 43 38 42 1 44 38 43 1 45 40 44 2 46 40 45 1 47 41 46 2 48 42 47 2 49 42 48 1 50 43 49 2 51 44 50 1 52 45 51 2 53 45 46 1 54 47 52 1 55 48 53 2 56 48 49 1 57 50 54 2 58 51 55 1 59 51 54 1 60 52 56 2 61 53 57 1 62 53 56 1 63 5 58 1 64 10 59 1 65 13 60 1 66 18 61 1 67 21 62 1 68 22 63 1 69 22 64 1 70 23 65 1 71 23 66 1 72 24 67 1 73 25 68 1 74 27 69 1 75 29 70 1 76 30 71 1 77 31 72 1 78 32 73 1 79 33 74 1 80 34 75 1 81 35 76 1 82 37 77 1 83 39 78 1 84 41 79 1 85 43 80 1 86 50 81 1 87 52 82 1 88 55 83 1 89 55 84 1 90 57 85 1 91 57 86 1 @SUBSTRUCTURE 1 noname 1