@MOLECULE DB03169 97 99 1 SMALL USER_CHARGES @ATOM 1 S1 13.4496 5.7562 -9.3587 S.3 1 noname -0.0300 2 C1 13.7149 7.3874 -9.8701 C.2 1 noname 0.1293 3 C2 12.9939 5.7399 -7.6174 C.3 1 noname 0.0100 4 O1 14.0428 7.6263 -11.0525 O.2 1 noname -0.2824 5 C3 13.5559 8.4852 -8.9207 C.3 1 noname 0.0449 6 C4 12.7593 4.2973 -7.1651 C.3 1 noname 0.0372 7 C5 12.1088 8.9811 -8.9522 C.3 1 noname 0.0695 8 N1 12.4112 4.2848 -5.8349 N.2 1 noname -0.4962 9 O2 11.9542 10.0487 -8.0288 O.3 1 noname -0.3899 10 C6 11.7684 9.4717 -10.3608 C.3 1 noname 0.0144 11 C7 11.1689 7.8360 -8.5700 C.3 1 noname -0.0359 12 C8 12.1690 3.1783 -5.2497 C.2 1 noname -0.1444 13 C9 12.6654 10.5644 -10.7256 C.2 1 noname -0.0696 14 O3 12.2525 2.0446 -5.9207 O.3 1 noname -0.5051 15 C10 11.8069 3.1653 -3.8663 C.3 1 noname -0.0055 16 O4 12.5588 11.1140 -11.8432 O.2 1 noname -0.4807 17 O5 13.6099 10.9813 -9.8558 O.3 1 noname -0.4807 18 C11 11.5723 1.7227 -3.4140 C.3 1 noname 0.0276 19 N2 11.2242 1.7102 -2.0839 N.2 1 noname -0.4867 20 C12 10.9820 0.6037 -1.4986 C.2 1 noname -0.1315 21 O6 11.0655 -0.5300 -2.1696 O.3 1 noname -0.4950 22 C13 10.6200 0.5908 -0.1153 C.3 1 noname 0.1003 23 O7 11.5696 -0.1712 0.6154 O.3 1 noname -0.3931 24 C14 9.2330 -0.0355 0.0431 C.3 1 noname 0.0149 25 C15 8.8456 -0.0493 1.5232 C.3 1 noname 0.0697 26 C16 8.2098 0.7855 -0.7442 C.3 1 noname -0.0555 27 C17 9.2566 -1.4689 -0.4913 C.3 1 noname -0.0555 28 O8 7.5584 -0.6305 1.6701 O.3 1 noname -0.1471 29 P1 7.1685 -0.6445 3.1599 P 1 noname 0.0666 30 O9 5.8631 -1.2339 3.3089 O.2 1 noname -0.1857 31 O10 7.1447 0.7983 3.6978 O.3 1 noname -0.0271 32 O11 8.1984 -1.4709 3.9523 O.3 1 noname -0.1576 33 P2 6.7548 0.7844 5.1876 P 1 noname 0.0671 34 O12 6.7326 2.1335 5.6905 O.2 1 noname -0.1856 35 O13 5.3588 0.1541 5.3469 O.3 1 noname -0.1456 36 O14 7.7847 -0.0420 5.9800 O.3 1 noname -0.1575 37 C18 4.9993 0.1412 6.7206 C.3 1 noname 0.0914 38 C19 3.6123 -0.4850 6.8790 C.3 1 noname 0.1126 39 O15 3.6340 -1.8031 6.3875 O.3 1 noname -0.3483 40 C20 3.2551 -0.5644 8.3648 C.3 1 noname 0.1124 41 C21 2.5471 -2.4051 7.0696 C.3 1 noname 0.1589 42 O16 2.2234 0.3674 8.6540 O.3 1 noname -0.3050 43 C22 2.7198 -1.9839 8.5306 C.3 1 noname 0.1254 44 N3 2.4777 -3.8023 6.7734 N.3 1 noname 0.0257 45 P3 2.7075 1.7901 8.3178 P 1 noname -0.2966 46 O17 1.4496 -1.9397 9.1638 O.3 1 noname -0.3857 47 C23 2.3651 -4.3131 5.5266 C.2 1 noname 0.1238 48 C24 2.5471 -4.8662 7.6298 C.2 1 noname -0.0362 49 O18 1.6612 2.7350 8.6111 O.2 1 noname -0.5245 50 O19 3.9511 2.1224 9.1631 O.3 1 noname -0.5245 51 O20 3.0670 1.8700 6.8224 O.3 1 noname -0.5245 52 N4 2.2480 -3.7131 4.3030 N.2 1 noname -0.2441 53 C25 2.4188 -5.7058 5.6841 C.2 1 noname 0.0254 54 N5 2.5135 -6.0350 6.9674 N.2 1 noname -0.2172 55 C26 2.2052 -4.4996 3.1768 C.2 1 noname 0.0503 56 C27 2.3812 -6.5055 4.5256 C.2 1 noname 0.0729 57 N6 2.2808 -5.8635 3.3257 N.2 1 noname -0.2575 58 N7 2.4417 -7.8422 4.5986 N.3 1 noname -0.1031 59 H1 13.8422 6.0680 -7.0167 H 1 noname 0.0390 60 H2 12.0210 6.2152 -7.4920 H 1 noname 0.0390 61 H3 13.7358 8.0570 -7.9346 H 1 noname 0.0385 62 H4 14.1888 9.2931 -9.2878 H 1 noname 0.0385 63 H5 11.8855 3.9074 -7.6872 H 1 noname 0.0380 64 H6 13.7067 3.7602 -7.2119 H 1 noname 0.0380 65 H7 12.0037 9.7068 -7.1331 H 1 noname 0.2108 66 H8 11.9877 8.6598 -11.0542 H 1 noname 0.0281 67 H9 10.7683 9.9037 -10.3262 H 1 noname 0.0281 68 H10 11.1085 7.7625 -7.4841 H 1 noname 0.0259 69 H11 10.1763 8.0295 -8.9767 H 1 noname 0.0259 70 H12 11.5521 6.9001 -8.9767 H 1 noname 0.0259 71 H13 12.6769 3.5472 -3.3321 H 1 noname 0.0258 72 H14 10.8557 3.6944 -3.8074 H 1 noname 0.0258 73 H15 10.6985 1.3328 -3.9361 H 1 noname 0.0367 74 H16 12.5197 1.1857 -3.4608 H 1 noname 0.0367 75 H17 10.6760 1.6152 0.2529 H 1 noname 0.0592 76 H18 11.4203 -0.0515 1.5562 H 1 noname 0.2099 77 H19 9.5287 -0.7198 2.0447 H 1 noname 0.0583 78 H20 8.7377 0.9838 1.8536 H 1 noname 0.0583 79 H21 7.5544 1.3115 -0.0501 H 1 noname 0.0237 80 H22 8.7300 1.5092 -1.3718 H 1 noname 0.0237 81 H23 7.6161 0.1209 -1.3718 H 1 noname 0.0237 82 H24 9.2681 -2.1682 0.3447 H 1 noname 0.0237 83 H25 8.3694 -1.6445 -1.0997 H 1 noname 0.0237 84 H26 10.1491 -1.6152 -1.0997 H 1 noname 0.0237 85 H27 8.0491 -1.3511 4.8931 H 1 noname 0.2283 86 H28 7.6354 0.0778 6.9208 H 1 noname 0.2283 87 H29 5.7231 -0.5146 7.2045 H 1 noname 0.0605 88 H30 4.9321 1.1890 7.0134 H 1 noname 0.0605 89 H31 2.8724 0.0577 6.2906 H 1 noname 0.0657 90 H32 4.0588 -0.2933 9.0494 H 1 noname 0.0653 91 H33 1.5773 -2.1004 6.6762 H 1 noname 0.0853 92 H34 3.3010 -2.6513 9.1670 H 1 noname 0.0674 93 H35 1.5667 -1.9438 10.1167 H 1 noname 0.2107 94 H36 2.6208 -4.7912 8.7147 H 1 noname 0.1016 95 H37 2.1134 -4.0517 2.1874 H 1 noname 0.1062 96 H38 1.5907 -8.3854 4.6261 H 1 noname 0.1258 97 H39 3.3383 -8.3064 4.6261 H 1 noname 0.1258 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 7 5 1 7 6 8 1 8 7 9 1 9 7 10 1 10 7 11 1 11 8 12 2 12 10 13 1 13 12 14 1 14 12 15 1 15 13 16 2 16 13 17 1 17 15 18 1 18 18 19 1 19 19 20 2 20 20 21 1 21 20 22 1 22 22 23 1 23 22 24 1 24 24 25 1 25 24 26 1 26 24 27 1 27 25 28 1 28 28 29 1 29 29 30 2 30 29 31 1 31 29 32 1 32 31 33 1 33 33 34 2 34 33 35 1 35 33 36 1 36 35 37 1 37 38 37 1 38 38 39 1 39 38 40 1 40 39 41 1 41 40 42 1 42 40 43 1 43 41 44 1 44 41 43 1 45 42 45 1 46 43 46 1 47 44 47 1 48 44 48 1 49 45 49 2 50 45 50 1 51 45 51 1 52 47 52 2 53 47 53 1 54 48 54 2 55 52 55 1 56 53 56 2 57 53 54 1 58 55 57 2 59 56 58 1 60 56 57 1 61 3 59 1 62 3 60 1 63 5 61 1 64 5 62 1 65 6 63 1 66 6 64 1 67 9 65 1 68 10 66 1 69 10 67 1 70 11 68 1 71 11 69 1 72 11 70 1 73 15 71 1 74 15 72 1 75 18 73 1 76 18 74 1 77 22 75 1 78 23 76 1 79 25 77 1 80 25 78 1 81 26 79 1 82 26 80 1 83 26 81 1 84 27 82 1 85 27 83 1 86 27 84 1 87 32 85 1 88 36 86 1 89 37 87 1 90 37 88 1 91 38 89 1 92 40 90 1 93 41 91 1 94 43 92 1 95 46 93 1 96 48 94 1 97 55 95 1 98 58 96 1 99 58 97 1 @SUBSTRUCTURE 1 noname 1