@MOLECULE DB01975 61 64 1 SMALL USER_CHARGES @ATOM 1 P1 6.5712 -1.8874 0.9194 P 1 noname 0.0263 2 O1 6.6499 -3.1135 1.7320 O.2 1 noname -0.2254 3 O2 7.8425 -1.8274 -0.0573 O.3 1 noname -0.1785 4 O3 6.6860 -0.6215 1.8892 O.3 1 noname -0.1907 5 C1 5.1128 -1.7837 -0.0197 C.3 1 noname 0.1618 6 C2 9.0483 -1.8787 0.6875 C.3 1 noname 0.0893 7 P2 5.1041 -0.3030 -0.9283 P 1 noname 0.0263 8 C3 10.1805 -1.8402 -0.3156 C.3 1 noname 0.1137 9 O4 3.8902 -0.1331 -1.7464 O.2 1 noname -0.2254 10 O5 6.4013 -0.2616 -1.8739 O.3 1 noname -0.1785 11 O6 5.2317 0.9457 0.0625 O.3 1 noname -0.1907 12 O7 10.1496 -0.6223 -1.0338 O.3 1 noname -0.3414 13 C4 11.5350 -1.8586 0.3769 C.3 1 noname 0.1135 14 C5 6.4315 0.9549 -2.5984 C.3 1 noname 0.0893 15 C6 11.3986 -0.7323 -1.7139 C.3 1 noname 0.1838 16 O8 11.9009 -3.2000 0.6654 O.3 1 noname -0.3873 17 C7 12.4284 -1.3155 -0.7355 C.3 1 noname 0.1331 18 C8 7.6243 0.9565 -3.5418 C.3 1 noname 0.1129 19 O9 11.2567 -1.6032 -2.8265 O.3 1 noname -0.3656 20 O10 13.1163 -2.3908 -1.3576 O.3 1 noname -0.3849 21 O11 7.5414 -0.1571 -4.4266 O.3 1 noname -0.3483 22 C9 7.5938 2.2343 -4.3745 C.3 1 noname 0.1127 23 C10 8.3533 0.2650 -5.5151 C.3 1 noname 0.1590 24 O12 8.5915 3.1261 -3.8905 O.3 1 noname -0.3873 25 C11 7.8998 1.7170 -5.7716 C.3 1 noname 0.1258 26 N1 8.2795 -0.6924 -6.5829 N.3 1 noname 0.0257 27 O13 8.9164 2.4460 -6.4504 O.3 1 noname -0.3857 28 C12 8.6282 -1.9832 -6.4565 C.2 1 noname 0.1238 29 C13 7.8561 -0.5106 -7.8609 C.2 1 noname -0.0362 30 N2 9.1265 -2.6875 -5.3869 N.2 1 noname -0.2441 31 C14 8.3651 -2.5850 -7.6879 C.2 1 noname 0.0254 32 N3 7.9049 -1.6672 -8.5469 N.2 1 noname -0.2172 33 C15 9.3593 -4.0280 -5.5204 C.2 1 noname 0.0503 34 C16 8.5981 -3.9671 -7.8226 C.2 1 noname 0.0729 35 N4 9.0863 -4.6304 -6.7240 N.2 1 noname -0.2575 36 N5 8.3540 -4.6078 -8.9739 N.3 1 noname -0.1031 37 H1 6.6594 -0.9149 2.8029 H 1 noname 0.2259 38 H2 5.1484 -2.5965 -0.7452 H 1 noname 0.0572 39 H3 4.2871 -1.7215 0.6890 H 1 noname 0.0572 40 H4 9.0817 -0.9639 1.2792 H 1 noname 0.0604 41 H5 9.0608 -2.8493 1.1834 H 1 noname 0.0604 42 H6 10.0441 -2.6675 -1.0121 H 1 noname 0.0657 43 H7 5.2002 0.6377 0.9712 H 1 noname 0.2259 44 H8 11.5958 -1.3609 1.3447 H 1 noname 0.0658 45 H9 5.5246 0.9566 -3.2030 H 1 noname 0.0604 46 H10 6.5911 1.7341 -1.8531 H 1 noname 0.0604 47 H11 11.6620 0.2476 -2.1120 H 1 noname 0.0949 48 H12 11.9350 -3.3248 1.6167 H 1 noname 0.2106 49 H13 13.2280 -0.6455 -0.4196 H 1 noname 0.0682 50 H14 8.5567 0.8405 -2.9893 H 1 noname 0.0657 51 H15 11.2949 -2.5144 -2.5266 H 1 noname 0.2134 52 H16 13.4850 -2.9671 -0.6842 H 1 noname 0.2108 53 H17 6.6924 2.8446 -4.3201 H 1 noname 0.0657 54 H18 9.4253 0.2070 -5.3264 H 1 noname 0.0853 55 H19 8.5864 3.1215 -2.9305 H 1 noname 0.2106 56 H20 7.0716 1.8634 -6.4650 H 1 noname 0.0674 57 H21 9.4957 2.8614 -5.8075 H 1 noname 0.2107 58 H22 7.5215 0.4381 -8.2805 H 1 noname 0.1016 59 H23 9.7545 -4.6048 -4.6842 H 1 noname 0.1062 60 H24 7.4063 -4.8492 -9.2263 H 1 noname 0.1258 61 H25 9.1176 -4.8492 -9.5893 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 5 7 1 7 8 6 1 8 7 9 2 9 7 10 1 10 7 11 1 11 8 12 1 12 8 13 1 13 10 14 1 14 12 15 1 15 13 16 1 16 13 17 1 17 18 14 1 18 15 19 1 19 15 17 1 20 17 20 1 21 18 21 1 22 18 22 1 23 21 23 1 24 22 24 1 25 22 25 1 26 23 26 1 27 23 25 1 28 25 27 1 29 26 28 1 30 26 29 1 31 28 30 2 32 28 31 1 33 29 32 2 34 30 33 1 35 31 34 2 36 31 32 1 37 33 35 2 38 34 36 1 39 34 35 1 40 4 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 8 42 1 46 11 43 1 47 13 44 1 48 14 45 1 49 14 46 1 50 15 47 1 51 16 48 1 52 17 49 1 53 18 50 1 54 19 51 1 55 20 52 1 56 22 53 1 57 23 54 1 58 24 55 1 59 25 56 1 60 27 57 1 61 29 58 1 62 33 59 1 63 36 60 1 64 36 61 1 @SUBSTRUCTURE 1 noname 1