@MOLECULE DB04158 72 76 1 SMALL USER_CHARGES @ATOM 1 P1 9.8029 6.7401 0.5919 P 1 noname 0.1108 2 O1 9.6524 7.9975 1.3387 O.2 1 noname -0.1762 3 O2 8.3484 6.0947 0.4423 O.3 1 noname -0.0131 4 O3 10.4191 7.1045 -0.8408 O.3 1 noname -0.0198 5 O4 10.6934 5.7598 1.4627 O.3 1 noname -0.1516 6 P2 8.2379 4.8363 -0.5298 P 1 noname 0.1107 7 P3 11.6395 6.2958 -1.5013 P 1 noname 0.0694 8 O5 8.0054 5.3092 -1.9010 O.2 1 noname -0.1762 9 O6 7.0223 3.8854 -0.1104 O.3 1 noname -0.0199 10 O7 9.5607 3.9754 -0.4968 O.3 1 noname -0.1516 11 O8 12.5669 7.2966 -2.0467 O.2 1 noname -0.1853 12 O9 11.0101 5.4563 -2.7074 O.3 1 noname -0.1432 13 O10 12.4249 5.3912 -0.4641 O.3 1 noname -0.1573 14 P4 6.7681 3.5593 1.4380 P 1 noname 0.0686 15 C1 11.5080 4.1220 -2.8955 C.3 1 noname 0.1020 16 O11 5.3724 3.0992 1.5412 O.2 1 noname -0.1855 17 O12 7.6424 2.3656 2.0345 O.3 1 noname -0.1455 18 O13 6.9045 4.8528 2.3449 O.3 1 noname -0.1575 19 C2 10.4476 3.2809 -3.4017 C.2 1 noname 0.0504 20 C3 9.0511 2.4338 1.8632 C.3 1 noname 0.0915 21 N1 10.0071 2.3168 -2.6573 N.2 1 noname -0.1983 22 C4 9.8714 3.5597 -4.7224 C.3 1 noname 0.0419 23 C5 9.6470 1.1784 2.5059 C.3 1 noname 0.1130 24 C6 8.9907 1.5056 -2.9674 C.2 1 noname 0.0577 25 N2 8.7710 2.6833 -5.0374 N.3 1 noname -0.1306 26 O14 10.9720 0.9745 2.0648 O.3 1 noname -0.3483 27 C7 9.7340 1.3305 4.0249 C.3 1 noname 0.1127 28 C8 8.3250 1.6883 -4.2132 C.2 1 noname -0.0848 29 C9 8.5101 0.4773 -2.1283 C.2 1 noname 0.0658 30 C10 11.5410 0.1082 3.0487 C.3 1 noname 0.1590 31 O15 8.4818 1.0123 4.6230 O.3 1 noname -0.3873 32 C11 10.8761 0.3833 4.4135 C.3 1 noname 0.1258 33 N3 7.2722 0.8974 -4.5831 N.3 1 noname 0.0164 34 O16 9.0818 0.2450 -0.9276 O.3 1 noname -0.2471 35 N4 7.4525 -0.2800 -2.5563 N.2 1 noname -0.1632 36 N5 12.9598 0.1917 2.9044 N.3 1 noname 0.0257 37 O17 10.4080 -0.8613 4.9373 O.3 1 noname -0.3857 38 C12 6.8255 -0.0959 -3.7590 C.2 1 noname 0.0154 39 C13 13.7340 -0.8624 2.6233 C.2 1 noname 0.1238 40 C14 13.7467 1.2952 2.8794 C.2 1 noname -0.0362 41 N6 5.8227 -0.8533 -4.1107 N.2 1 noname -0.2282 42 N7 13.4250 -2.2047 2.5561 N.2 1 noname -0.2441 43 C15 14.9810 -0.3422 2.3011 C.2 1 noname 0.0254 44 N8 15.0099 0.9776 2.5219 N.2 1 noname -0.2172 45 C16 14.3858 -3.0770 2.1330 C.2 1 noname 0.0503 46 C17 15.9368 -1.2400 1.7932 C.2 1 noname 0.0729 47 N9 15.6092 -2.5701 1.7519 N.2 1 noname -0.2575 48 N10 17.1304 -0.8085 1.3633 N.3 1 noname -0.1031 49 H1 10.5389 5.9299 2.3947 H 1 noname 0.2283 50 H2 9.8130 3.8112 0.4148 H 1 noname 0.2283 51 H3 12.1951 5.6559 0.4297 H 1 noname 0.2283 52 H4 12.2674 4.1782 -3.6753 H 1 noname 0.0641 53 H5 11.7685 3.7429 -1.9073 H 1 noname 0.0641 54 H6 6.8777 4.5991 3.2704 H 1 noname 0.2283 55 H7 9.2260 2.3874 0.7883 H 1 noname 0.0605 56 H8 9.3815 3.3028 2.4321 H 1 noname 0.0605 57 H9 9.4470 4.5623 -4.6692 H 1 noname 0.0496 58 H10 10.6488 3.3350 -5.4527 H 1 noname 0.0496 59 H11 9.0609 0.3142 2.1933 H 1 noname 0.0657 60 H12 8.2699 2.7740 -5.9097 H 1 noname 0.1296 61 H13 9.8746 2.3423 4.4049 H 1 noname 0.0657 62 H14 11.3813 -0.9505 2.8444 H 1 noname 0.0853 63 H15 8.5689 1.0344 5.5788 H 1 noname 0.2106 64 H16 11.4994 0.7607 5.2242 H 1 noname 0.0674 65 H17 6.8200 1.0483 -5.4736 H 1 noname 0.1383 66 H18 9.1503 -0.7017 -0.7836 H 1 noname 0.2199 67 H19 10.4199 -0.8295 5.8967 H 1 noname 0.2107 68 H20 13.4086 2.3042 3.1154 H 1 noname 0.1016 69 H21 5.3592 -1.2034 -3.2845 H 1 noname 0.1904 70 H22 14.1820 -4.1473 2.1004 H 1 noname 0.1062 71 H23 17.8776 -1.4685 1.2013 H 1 noname 0.1258 72 H24 17.2828 0.1767 1.2013 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 1 19 17 20 1 20 19 21 2 21 19 22 1 22 23 20 1 23 21 24 1 24 22 25 1 25 23 26 1 26 23 27 1 27 24 28 2 28 24 29 1 29 25 28 1 30 26 30 1 31 27 31 1 32 27 32 1 33 28 33 1 34 29 34 1 35 29 35 2 36 30 36 1 37 30 32 1 38 32 37 1 39 33 38 1 40 35 38 1 41 36 39 1 42 36 40 1 43 38 41 2 44 39 42 2 45 39 43 1 46 40 44 2 47 42 45 1 48 43 46 2 49 43 44 1 50 45 47 2 51 46 48 1 52 46 47 1 53 5 49 1 54 10 50 1 55 13 51 1 56 15 52 1 57 15 53 1 58 18 54 1 59 20 55 1 60 20 56 1 61 22 57 1 62 22 58 1 63 23 59 1 64 25 60 1 65 27 61 1 66 30 62 1 67 31 63 1 68 32 64 1 69 33 65 1 70 34 66 1 71 37 67 1 72 40 68 1 73 41 69 1 74 45 70 1 75 48 71 1 76 48 72 1 @SUBSTRUCTURE 1 noname 1