@MOLECULE p(1),p(3)-bis(5'-adenosyl) triphosphate 76 81 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.4349 -2.7574 -0.0391 C.3 1 UNL1 0.2418 2 C -3.4090 -1.4696 -0.8168 C.3 1 UNL1 0.2419 3 C 3.4859 -2.3580 1.4709 C.3 1 UNL1 0.0338 4 C -3.8013 -0.4826 -1.9610 C.3 1 UNL1 0.0274 5 C 1.4930 -1.5383 0.4124 C.3 1 UNL1 0.0415 6 C -2.0675 0.4300 -0.5523 C.3 1 UNL1 0.0405 7 C 2.0096 -2.0194 1.7842 C.3 1 UNL1 0.0985 8 C -2.6300 0.5254 -1.9852 C.3 1 UNL1 0.0839 9 C 4.4585 -1.4095 -2.0042 C.ar 1 UNL1 0.1460 10 C -4.5779 -1.6827 1.4877 C.ar 1 UNL1 0.1516 11 C 7.7764 -2.4969 0.7629 C.ar 1 UNL1 0.3091 12 C -7.5819 -2.6505 -1.6595 C.ar 1 UNL1 0.3095 13 C 1.7799 -0.0566 0.0921 C.3 1 UNL1 -0.0442 14 C -2.6709 1.4592 0.4223 C.3 1 UNL1 -0.0375 15 H 4.8830 -3.5773 2.0806 H 1 UNL1 0.3673 16 H -4.6959 -1.7338 -3.1626 H 1 UNL1 0.3701 17 H 1.8317 -3.8833 2.4166 H 1 UNL1 0.3435 18 H -1.8423 -0.5855 -3.4251 H 1 UNL1 0.3502 19 H 9.7570 -0.5747 -1.9691 H 1 UNL1 0.3254 20 H 8.3761 -0.2204 -2.9499 H 1 UNL1 0.3294 21 H -9.7406 -3.1407 1.5321 H 1 UNL1 0.3256 22 H -8.4770 -2.7387 2.6447 H 1 UNL1 0.3301 23 C 7.9670 -1.2837 -1.2450 C.ar 1 UNL1 0.4690 24 C -7.9373 -2.6581 0.6681 C.ar 1 UNL1 0.4688 25 O 1.8808 5.3063 -0.0947 O.2 1 UNL1 -0.1230 26 O 2.6242 1.6383 2.6531 O.2 1 UNL1 -0.2060 27 O -2.7669 4.8974 0.6833 O.2 1 UNL1 -0.1837 28 O 3.9031 -3.4545 2.2308 O.3 1 UNL1 -0.5513 29 O -3.8647 -1.1775 -3.1725 O.3 1 UNL1 -0.5504 30 O 1.2438 -3.1473 2.1321 O.3 1 UNL1 -0.5459 31 O -1.5930 0.1882 -2.8704 O.3 1 UNL1 -0.5580 32 O 1.2573 3.2689 -1.5022 O.3 1 UNL1 -0.3647 33 O 0.1086 1.9739 2.8192 O.3 1 UNL1 -0.2646 34 O -2.3146 3.8480 -1.5608 O.3 1 UNL1 -0.3766 35 O 1.5688 3.1341 1.0414 O.3 1 UNL1 -0.2208 36 O -0.3924 4.4747 0.0519 O.3 1 UNL1 -0.1481 37 O 0.8783 0.7111 0.8880 O.3 1 UNL1 -0.3445 38 O -1.7118 2.5062 0.5280 O.3 1 UNL1 -0.3624 39 H 1.0171 2.2850 -1.3620 H 1 UNL1 0.3226 40 H -0.7212 2.0836 2.2022 H 1 UNL1 0.3404 41 H -1.5675 3.3990 -2.0940 H 1 UNL1 0.3224 42 O 2.2246 -2.2860 -0.5757 O.3 1 UNL1 -0.4156 43 O -2.3967 -0.8729 -0.0501 O.3 1 UNL1 -0.4129 44 N 8.7690 -0.6377 -2.1270 N.pl3 1 UNL1 -0.5439 45 N -8.7934 -2.8578 1.7002 N.pl3 1 UNL1 -0.5421 46 N 5.6591 -0.9800 -2.3891 N.ar 1 UNL1 -0.3436 47 N -5.7834 -1.9987 1.9554 N.ar 1 UNL1 -0.3409 48 N 6.4397 -2.6813 0.7030 N.ar 1 UNL1 -0.5511 49 N -6.2849 -2.2720 -1.6146 N.ar 1 UNL1 -0.5558 50 N 8.5468 -1.8416 -0.1373 N.ar 1 UNL1 -0.5688 51 N -8.4071 -2.8459 -0.6049 N.ar 1 UNL1 -0.5675 52 P 1.1368 4.0693 -0.1394 P.3 1 UNL1 0.4121 53 P 1.3917 1.8354 1.9207 P.3 1 UNL1 0.4013 54 P -1.8911 4.0009 -0.0360 P.3 1 UNL1 0.3812 55 C 5.8586 -2.1304 -0.3974 C.ar 1 UNL1 0.2729 56 C -5.8120 -2.0906 -0.3515 C.ar 1 UNL1 0.2731 57 C 6.5618 -1.4081 -1.4186 C.ar 1 UNL1 -0.1951 58 C -6.5840 -2.2625 0.8455 C.ar 1 UNL1 -0.1940 59 N 4.5262 -2.1204 -0.7801 N.ar 1 UNL1 -0.3853 60 N -4.5454 -1.7158 0.0701 N.ar 1 UNL1 -0.3890 61 H 3.4495 -3.8628 -0.2124 H 1 UNL1 0.1744 62 H -2.9976 -2.4434 -1.1888 H 1 UNL1 0.1760 63 H 4.1541 -1.4906 1.6690 H 1 UNL1 0.1602 64 H -4.7723 0.0266 -1.7743 H 1 UNL1 0.1551 65 H 0.4311 -1.8207 0.2438 H 1 UNL1 0.1827 66 H -0.9508 0.4396 -0.5363 H 1 UNL1 0.1950 67 H 1.8859 -1.3000 2.6174 H 1 UNL1 0.1726 68 H -2.9514 1.5447 -2.2889 H 1 UNL1 0.1642 69 H 3.5230 -1.2651 -2.5267 H 1 UNL1 0.2093 70 H -3.7007 -1.4333 2.0707 H 1 UNL1 0.2135 71 H 2.8619 0.1658 0.1838 H 1 UNL1 0.1427 72 H 1.4753 0.1622 -0.9574 H 1 UNL1 0.1326 73 H -3.7008 1.7488 0.1503 H 1 UNL1 0.1297 74 H -2.6982 1.0386 1.4546 H 1 UNL1 0.1437 75 H 8.3032 -2.9209 1.6368 H 1 UNL1 0.2023 76 H -8.0196 -2.8196 -2.6600 H 1 UNL1 0.2026 @BOND 1 18 31 1 2 29 16 1 3 29 4 1 4 20 44 1 5 31 8 1 6 76 12 1 7 69 9 1 8 46 9 ar 9 46 57 ar 10 68 8 1 11 44 19 1 12 44 23 1 13 41 34 1 14 9 59 ar 15 8 4 1 16 8 6 1 17 4 64 1 18 4 2 1 19 12 49 ar 20 12 51 ar 21 49 56 ar 22 34 54 1 23 32 39 1 24 32 52 1 25 57 23 ar 26 57 55 ar 27 23 50 ar 28 62 2 1 29 72 13 1 30 2 43 1 31 2 60 1 32 59 55 ar 33 59 1 1 34 51 24 ar 35 42 1 1 36 42 5 1 37 6 66 1 38 6 43 1 39 6 14 1 40 55 48 ar 41 56 60 ar 42 56 58 ar 43 61 1 1 44 52 25 2 45 52 36 1 46 52 35 1 47 50 11 ar 48 1 3 1 49 54 36 1 50 54 38 1 51 54 27 2 52 60 10 ar 53 13 71 1 54 13 5 1 55 13 37 1 56 73 14 1 57 65 5 1 58 5 7 1 59 14 38 1 60 14 74 1 61 24 58 ar 62 24 45 1 63 48 11 ar 64 11 75 1 65 58 47 ar 66 37 53 1 67 35 53 1 68 3 63 1 69 3 7 1 70 3 28 1 71 10 47 ar 72 10 70 1 73 21 45 1 74 45 22 1 75 7 30 1 76 7 67 1 77 53 26 2 78 53 33 1 79 15 28 1 80 30 17 1 81 40 33 1