@MOLECULE phenolphthalein diphosphate 48 51 0 0 0 SMALL GASTEIGER @ATOM 1 P -6.0151 1.9602 -0.0079 P.3 1 UNL1111111111 0.3816 2 P 6.0254 1.8875 0.1879 P.3 1 UNL1111111111 0.3782 3 O 0.0312 -1.8645 -1.6780 O.3 1 UNL1111111111 -0.4144 4 O 0.1485 -3.8438 -2.7035 O.2 1 UNL1111111111 -0.4193 5 O -4.4302 2.0754 0.2796 O.3 1 UNL1111111111 -0.3509 6 O 4.4386 2.1189 -0.0189 O.3 1 UNL1111111111 -0.3548 7 O -6.6360 1.3684 1.3209 O.3 1 UNL1111111111 -0.2682 8 O -6.3257 3.5164 0.1631 O.3 1 UNL1111111111 -0.3430 9 O 6.6200 1.9182 -1.2765 O.3 1 UNL1111111111 -0.2571 10 O 6.3547 3.3696 0.6808 O.3 1 UNL1111111111 -0.3500 11 O -6.4422 1.2746 -1.2059 O.2 1 UNL1111111111 -0.2234 12 O 6.4602 0.7585 0.9794 O.2 1 UNL1111111111 -0.2246 13 C 0.0047 -1.3267 -0.3227 C.3 1 UNL1111111111 0.2525 14 C -0.0465 -2.5608 0.5581 C.ar 1 UNL1111111111 -0.0107 15 C -1.2340 -0.4865 -0.1822 C.ar 1 UNL1111111111 -0.1281 16 C 1.2559 -0.4966 -0.2122 C.ar 1 UNL1111111111 -0.1180 17 C 0.0260 -3.6976 -0.2645 C.ar 1 UNL1111111111 -0.1831 18 C 0.0852 -3.2479 -1.6686 C.2 1 UNL1111111111 0.5946 19 C -0.1765 -2.6928 1.9263 C.ar 1 UNL1111111111 -0.1696 20 C -1.4040 0.2923 0.9673 C.ar 1 UNL1111111111 -0.0955 21 C 1.6228 0.2820 -1.3164 C.ar 1 UNL1111111111 -0.0616 22 C -2.2011 -0.4706 -1.1853 C.ar 1 UNL1111111111 -0.0685 23 C 2.0332 -0.4771 0.9435 C.ar 1 UNL1111111111 -0.1050 24 C 0.0072 -4.9758 0.2565 C.ar 1 UNL1111111111 -0.0537 25 C -0.1982 -3.9875 2.4636 C.ar 1 UNL1111111111 -0.0965 26 C -0.1001 -5.1112 1.6467 C.ar 1 UNL1111111111 -0.1754 27 C -2.5377 1.0755 1.1217 C.ar 1 UNL1111111111 -0.2599 28 C 2.7534 1.0859 -1.2649 C.ar 1 UNL1111111111 -0.2522 29 C -3.3373 0.3251 -1.0635 C.ar 1 UNL1111111111 -0.2587 30 C 3.1606 0.3344 1.0256 C.ar 1 UNL1111111111 -0.2490 31 C -3.4921 1.1034 0.0872 C.ar 1 UNL1111111111 0.3222 32 C 3.5019 1.1241 -0.0781 C.ar 1 UNL1111111111 0.3182 33 H -0.2736 -1.8266 2.5758 H 1 UNL1111111111 0.1617 34 H -0.6376 0.2924 1.7422 H 1 UNL1111111111 0.1487 35 H 1.0155 0.2501 -2.2252 H 1 UNL1111111111 0.1696 36 H -2.0679 -1.0779 -2.0850 H 1 UNL1111111111 0.1725 37 H 1.7719 -1.1007 1.7969 H 1 UNL1111111111 0.1503 38 H 0.0715 -5.8492 -0.3927 H 1 UNL1111111111 0.1687 39 H -0.2965 -4.1123 3.5420 H 1 UNL1111111111 0.1502 40 H -0.1140 -6.1023 2.0902 H 1 UNL1111111111 0.1556 41 H -2.6876 1.6800 2.0108 H 1 UNL1111111111 0.1651 42 H 3.0526 1.6868 -2.1194 H 1 UNL1111111111 0.1692 43 H -4.0741 0.3299 -1.8664 H 1 UNL1111111111 0.1843 44 H 3.7549 0.3418 1.9363 H 1 UNL1111111111 0.1729 45 H -6.4358 2.0130 2.1008 H 1 UNL1111111111 0.3122 46 H -5.7735 4.0430 -0.5247 H 1 UNL1111111111 0.3262 47 H 6.3620 2.8176 -1.7142 H 1 UNL1111111111 0.3127 48 H 5.8291 3.5651 1.5383 H 1 UNL1111111111 0.3240 @BOND 1 1 5 1 2 1 7 1 3 1 8 1 4 1 11 2 5 2 6 1 6 2 9 1 7 2 10 1 8 2 12 2 9 3 13 1 10 3 18 1 11 4 18 2 12 5 31 1 13 6 32 1 14 7 45 1 15 8 46 1 16 9 47 1 17 10 48 1 18 13 14 1 19 13 15 1 20 13 16 1 21 14 17 ar 22 14 19 ar 23 15 20 ar 24 15 22 ar 25 16 21 ar 26 16 23 ar 27 17 18 1 28 17 24 ar 29 19 25 ar 30 19 33 1 31 20 27 ar 32 20 34 1 33 21 28 ar 34 21 35 1 35 22 29 ar 36 22 36 1 37 23 30 ar 38 23 37 1 39 24 26 ar 40 24 38 1 41 25 26 ar 42 25 39 1 43 26 40 1 44 27 31 ar 45 27 41 1 46 28 32 ar 47 28 42 1 48 29 31 ar 49 29 43 1 50 30 32 ar 51 30 44 1