@MOLECULE DB01673 85 87 1 SMALL USER_CHARGES @ATOM 1 P1 -5.3607 7.8678 5.6450 P 1 noname 0.0745 2 O1 -4.3108 8.7678 6.1530 O.2 1 noname -0.1838 3 O2 -5.3831 6.5971 6.6283 O.3 1 noname -0.0256 4 O3 -4.9783 7.5997 4.1119 O.3 1 noname -0.1249 5 O4 -6.7361 8.6474 5.6938 O.3 1 noname -0.1564 6 P2 -6.6300 5.5867 6.7220 P 1 noname 0.0674 7 C1 -5.2593 6.3083 3.5769 C.3 1 noname 0.1908 8 O5 -6.4313 4.7633 7.9237 O.2 1 noname -0.1856 9 O6 -6.6694 4.6709 5.4109 O.3 1 noname -0.1456 10 O7 -7.9621 6.4226 6.8920 O.3 1 noname -0.1575 11 O8 -5.5834 6.5386 2.1722 O.3 1 noname -0.3414 12 C2 -4.1455 5.2440 3.8560 C.3 1 noname 0.0947 13 C3 -7.6481 3.6251 5.3950 C.3 1 noname 0.0915 14 C4 -5.3884 5.5157 1.1521 C.3 1 noname 0.1123 15 N1 -3.2593 5.5421 4.9323 N.3 1 noname -0.0737 16 C5 -3.3213 4.9576 2.5782 C.3 1 noname 0.1078 17 C6 -7.8163 2.9942 3.9878 C.3 1 noname 0.1127 18 C7 -4.2121 4.5400 1.3886 C.3 1 noname 0.1105 19 C8 -6.6611 4.6909 0.9337 C.3 1 noname 0.0722 20 C9 -3.0176 4.8382 6.0721 C.2 1 noname 0.0386 21 O9 -2.2339 4.0281 2.7483 O.3 1 noname -0.3612 22 O10 -6.9538 1.8926 3.6618 O.3 1 noname -0.3509 23 C10 -9.2402 2.4464 3.8022 C.3 1 noname 0.1124 24 O11 -3.3889 4.4420 0.2341 O.3 1 noname -0.3874 25 O12 -7.7141 5.5471 0.5161 O.3 1 noname -0.3934 26 O13 -2.1319 5.3192 6.8070 O.2 1 noname -0.2973 27 C11 -3.6417 3.5740 6.5106 C.3 1 noname 0.0095 28 C12 -2.4388 2.7573 3.3871 C.3 1 noname 0.1285 29 C13 -7.5888 1.4073 2.4590 C.3 1 noname 0.1509 30 O14 -10.0795 3.4506 3.2475 O.3 1 noname -0.3873 31 C14 -9.0625 1.2543 2.8591 C.3 1 noname 0.1230 32 C15 -2.8132 1.6974 2.4208 C.2 1 noname 0.0552 33 C16 -1.0866 2.4732 4.0355 C.3 1 noname -0.0301 34 N2 -6.9548 0.2756 1.8036 N.3 1 noname 0.0360 35 O15 -9.9232 1.2233 1.7247 O.3 1 noname -0.3860 36 O16 -2.5213 1.8585 1.2058 O.2 1 noname -0.2860 37 N3 -3.4427 0.5194 2.7416 N.3 1 noname -0.0621 38 C17 -6.2776 0.4757 0.6125 C.2 1 noname 0.0299 39 C18 -6.9398 -0.9701 2.3911 C.2 1 noname -0.0415 40 C19 -3.6296 -0.1979 3.9740 C.3 1 noname 0.0972 41 O17 -6.3378 1.5564 -0.0199 O.2 1 noname -0.2797 42 N4 -5.5088 -0.5336 0.0889 N.3 1 noname 0.0788 43 C20 -6.1665 -2.0337 1.8648 C.2 1 noname 0.0383 44 C21 -2.9631 0.5702 5.1172 C.2 1 noname 0.1439 45 C22 -3.0274 -1.5232 3.8619 C.3 1 noname -0.0397 46 C23 -5.4329 -1.7573 0.6866 C.2 1 noname 0.0604 47 O18 -3.0068 0.1191 6.2821 O.2 1 noname -0.2495 48 O19 -2.3279 1.7349 4.8677 O.3 1 noname -0.2139 49 O20 -4.7697 -2.6755 0.1494 O.2 1 noname -0.2902 50 H1 -6.9900 8.7914 6.6083 H 1 noname 0.2283 51 H2 -6.1533 5.9264 4.0699 H 1 noname 0.0949 52 H3 -8.1492 6.5400 7.8262 H 1 noname 0.2283 53 H4 -4.6378 4.3560 4.2525 H 1 noname 0.0551 54 H5 -7.2422 2.8575 6.0539 H 1 noname 0.0605 55 H6 -8.5854 4.1207 5.6482 H 1 noname 0.0605 56 H7 -5.1495 6.1531 0.3008 H 1 noname 0.0657 57 H8 -2.7137 6.3904 4.8787 H 1 noname 0.1316 58 H9 -2.7780 5.8757 2.3546 H 1 noname 0.0650 59 H10 -7.5128 3.7803 3.2964 H 1 noname 0.0657 60 H11 -4.6259 3.5436 1.5437 H 1 noname 0.0656 61 H12 -6.4866 4.0155 0.0961 H 1 noname 0.0591 62 H13 -6.9757 4.2929 1.8984 H 1 noname 0.0591 63 H14 -9.7729 2.1950 4.7193 H 1 noname 0.0657 64 H15 -3.2398 3.5170 0.0249 H 1 noname 0.2106 65 H16 -8.1579 5.9080 1.2871 H 1 noname 0.2101 66 H17 -3.6602 3.5366 7.5998 H 1 noname 0.0324 67 H18 -4.6609 3.5201 6.1278 H 1 noname 0.0324 68 H19 -3.0648 2.7321 6.1278 H 1 noname 0.0324 69 H20 -3.2853 2.8096 4.0717 H 1 noname 0.0698 70 H21 -7.4112 2.1007 1.6370 H 1 noname 0.0816 71 H22 -10.4949 3.9477 3.9560 H 1 noname 0.2106 72 H23 -9.3777 0.3028 3.2874 H 1 noname 0.0671 73 H24 -1.1919 2.4954 5.1202 H 1 noname 0.0262 74 H25 -0.7340 1.4898 3.7247 H 1 noname 0.0262 75 H26 -0.3681 3.2317 3.7247 H 1 noname 0.0262 76 H27 -10.1047 0.3114 1.4856 H 1 noname 0.2107 77 H28 -3.8443 0.1014 1.9144 H 1 noname 0.1319 78 H29 -7.5477 -1.1159 3.2840 H 1 noname 0.0759 79 H30 -4.7030 -0.3158 4.1224 H 1 noname 0.0575 80 H31 -4.9847 -0.3715 -0.7591 H 1 noname 0.1417 81 H32 -6.1375 -3.0136 2.3414 H 1 noname 0.0685 82 H33 -2.8449 -1.9248 4.8586 H 1 noname 0.0252 83 H34 -3.7041 -2.1852 3.3217 H 1 noname 0.0252 84 H35 -2.0836 -1.4489 3.3217 H 1 noname 0.0252 85 H36 -2.0972 2.1579 5.6980 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 7 4 1 7 6 8 2 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 9 13 1 13 11 14 1 14 12 15 1 15 12 16 1 16 17 13 1 17 14 18 1 18 14 19 1 19 15 20 1 20 16 21 1 21 16 18 1 22 17 22 1 23 17 23 1 24 18 24 1 25 19 25 1 26 20 26 2 27 20 27 1 28 28 21 1 29 22 29 1 30 23 30 1 31 23 31 1 32 28 32 1 33 28 33 1 34 29 34 1 35 29 31 1 36 31 35 1 37 32 36 2 38 32 37 1 39 34 38 1 40 34 39 1 41 40 37 1 42 38 41 2 43 38 42 1 44 39 43 2 45 40 44 1 46 40 45 1 47 42 46 1 48 43 46 1 49 44 47 2 50 44 48 1 51 46 49 2 52 5 50 1 53 7 51 1 54 10 52 1 55 12 53 1 56 13 54 1 57 13 55 1 58 14 56 1 59 15 57 1 60 16 58 1 61 17 59 1 62 18 60 1 63 19 61 1 64 19 62 1 65 23 63 1 66 24 64 1 67 25 65 1 68 27 66 1 69 27 67 1 70 27 68 1 71 28 69 1 72 29 70 1 73 30 71 1 74 31 72 1 75 33 73 1 76 33 74 1 77 33 75 1 78 35 76 1 79 37 77 1 80 39 78 1 81 40 79 1 82 42 80 1 83 43 81 1 84 45 82 1 85 45 83 1 86 45 84 1 87 48 85 1 @SUBSTRUCTURE 1 noname 1