@MOLECULE DB04497 69 72 1 SMALL USER_CHARGES @ATOM 1 P1 8.8943 2.2357 3.7276 P 1 noname 0.0671 2 O1 9.4718 3.3566 2.9612 O.2 1 noname -0.1856 3 O2 7.4512 1.7933 3.1935 O.3 1 noname -0.0270 4 O3 8.7075 2.7000 5.2273 O.3 1 noname -0.1456 5 O4 9.9382 1.0413 3.7585 O.3 1 noname -0.1575 6 P2 7.2311 1.5281 1.6306 P 1 noname 0.0671 7 C1 8.2013 1.5772 5.9493 C.3 1 noname 0.0915 8 O5 5.7807 1.5894 1.3767 O.2 1 noname -0.1856 9 O6 7.6968 0.0857 1.1075 O.3 1 noname -0.1456 10 O7 7.9098 2.6684 0.7700 O.3 1 noname -0.1575 11 C2 8.2854 1.8833 7.4291 C.3 1 noname 0.1130 12 C3 8.8041 -0.5280 1.7305 C.3 1 noname 0.0915 13 O8 7.5887 3.0981 7.6379 O.3 1 noname -0.3483 14 C4 7.5968 0.7918 8.2430 C.3 1 noname 0.1140 15 C5 9.1177 -1.8991 1.0995 C.3 1 noname 0.1137 16 C6 7.2983 3.0434 9.0215 C.3 1 noname 0.1598 17 O9 8.5818 -0.0268 8.8667 O.3 1 noname -0.3873 18 C7 6.7587 1.6153 9.2234 C.3 1 noname 0.1449 19 O10 10.2290 -2.5024 1.7072 O.3 1 noname -0.3414 20 C8 7.9906 -2.8964 1.2417 C.3 1 noname 0.1135 21 N1 6.4925 4.1799 9.3483 N.3 1 noname -0.0262 22 O11 6.9009 1.2228 10.5802 O.3 1 noname -0.1471 23 C9 10.2586 -3.7540 1.1034 C.3 1 noname 0.1838 24 O12 7.0501 -2.7001 0.1960 O.3 1 noname -0.3873 25 C10 8.7873 -4.1635 0.9754 C.3 1 noname 0.1331 26 C11 6.8911 5.4502 9.1803 C.2 1 noname -0.0038 27 C12 5.2337 4.2196 9.8608 C.2 1 noname -0.0713 28 P3 6.4678 -0.2466 10.7376 P 1 noname 0.0169 29 O13 10.9336 -4.6723 1.9504 O.3 1 noname -0.3656 30 O14 8.5343 -4.6124 -0.3478 O.3 1 noname -0.3849 31 N2 8.0843 5.9594 8.7286 N.3 1 noname -0.1051 32 C13 5.8341 6.2602 9.5585 C.2 1 noname 0.0318 33 N3 4.8240 5.4917 9.9943 N.2 1 noname -0.2211 34 O15 6.6120 -0.6448 12.1140 O.2 1 noname -0.1962 35 O16 4.9955 -0.3964 10.3115 O.3 1 noname -0.1643 36 O17 7.3528 -1.1406 9.8492 O.3 1 noname -0.1643 37 C14 8.3537 7.3725 8.7474 C.3 1 noname 0.0572 38 C15 5.9313 7.7252 9.4286 C.3 1 noname 0.1006 39 N4 7.3602 8.1473 9.5597 N.3 1 noname -0.2493 40 N5 5.3940 8.1228 8.1217 N.4 1 noname 0.0080 41 H1 10.1371 0.8137 4.6697 H 1 noname 0.2283 42 H2 7.1477 1.4978 5.6816 H 1 noname 0.0605 43 H3 8.8812 0.7520 5.7373 H 1 noname 0.0605 44 H4 8.2990 3.3223 1.3553 H 1 noname 0.2283 45 H5 9.3189 2.0121 7.7505 H 1 noname 0.0657 46 H6 9.6426 0.1366 1.5225 H 1 noname 0.0605 47 H7 8.4848 -0.6972 2.7589 H 1 noname 0.0605 48 H8 7.0236 0.0395 7.7011 H 1 noname 0.0658 49 H9 9.3675 -1.7250 0.0529 H 1 noname 0.0657 50 H10 8.1326 3.2307 9.6975 H 1 noname 0.0853 51 H11 8.4983 0.0425 9.8205 H 1 noname 0.2106 52 H12 5.6861 1.4656 9.1002 H 1 noname 0.0688 53 H13 7.3805 -2.8508 2.1438 H 1 noname 0.0658 54 H14 10.8352 -3.7007 0.1799 H 1 noname 0.0949 55 H15 6.7545 -3.5522 -0.1327 H 1 noname 0.2106 56 H16 8.4995 -5.0019 1.6098 H 1 noname 0.0682 57 H17 4.6342 3.3495 10.1284 H 1 noname 0.1016 58 H18 10.7659 -4.4442 2.8678 H 1 noname 0.2134 59 H19 8.5310 -5.5723 -0.3649 H 1 noname 0.2108 60 H20 8.7627 5.2957 8.3831 H 1 noname 0.1308 61 H21 4.4404 -0.4528 11.0927 H 1 noname 0.2283 62 H22 7.9040 -1.6974 10.4039 H 1 noname 0.2283 63 H23 9.3168 7.4740 9.2477 H 1 noname 0.0603 64 H24 8.2391 7.6999 7.7141 H 1 noname 0.0603 65 H25 5.3395 8.2058 10.2076 H 1 noname 0.1247 66 H26 7.6377 8.9100 10.1609 H 1 noname 0.1306 67 H27 5.1727 7.2974 7.5834 H 1 noname 0.2571 68 H28 4.5571 8.6723 8.2548 H 1 noname 0.2571 69 H29 6.0825 8.6723 7.6277 H 1 noname 0.2571 @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 11 7 1 11 9 12 1 12 11 13 1 13 11 14 1 14 15 12 1 15 13 16 1 16 14 17 1 17 14 18 1 18 15 19 1 19 15 20 1 20 16 21 1 21 16 18 1 22 18 22 1 23 19 23 1 24 20 24 1 25 20 25 1 26 21 26 1 27 21 27 1 28 22 28 1 29 23 29 1 30 23 25 1 31 25 30 1 32 26 31 1 33 26 32 2 34 27 33 2 35 28 34 2 36 28 35 1 37 28 36 1 38 31 37 1 39 32 38 1 40 32 33 1 41 37 39 1 42 38 40 1 43 38 39 1 44 5 41 1 45 7 42 1 46 7 43 1 47 10 44 1 48 11 45 1 49 12 46 1 50 12 47 1 51 14 48 1 52 15 49 1 53 16 50 1 54 17 51 1 55 18 52 1 56 20 53 1 57 23 54 1 58 24 55 1 59 25 56 1 60 27 57 1 61 29 58 1 62 30 59 1 63 31 60 1 64 35 61 1 65 36 62 1 66 37 63 1 67 37 64 1 68 38 65 1 69 39 66 1 70 40 67 1 71 40 68 1 72 40 69 1 @SUBSTRUCTURE 1 noname 1