# Name: MFCD00001619 # Creating user name: mdl # Creation time: Thu Feb 25 17:32:09 1999 # Modifying user name: mdl # Modification time: Thu Feb 25 17:32:23 1999 @MOLECULE MFCD00001619 94 97 1 0 0 SMALL GASTEIGER **** THYMOLPHTHALEIN_COMPLEXONE @ATOM 1 C1 -0.2556 1.0072 0.4610 C.3 1 <1> 0.1590 2 C2 0.5900 0.1850 -0.4818 C.ar 1 <1> 0.0033 3 C3 -0.9964 0.1194 1.4322 C.ar 1 <1> 0.0033 4 C4 0.6157 1.9819 1.2166 C.ar 1 <1> 0.0140 5 O5 -1.1860 1.7982 -0.2831 O.3 1 <1> -0.2829 6 C6 1.5784 0.8040 -1.2563 C.ar 1 <1> -0.0267 7 C7 0.3858 -1.1965 -0.5813 C.ar 1 <1> -0.0425 8 C8 -2.3858 0.2311 1.5629 C.ar 1 <1> -0.0267 9 C9 -0.2937 -0.8154 2.2019 C.ar 1 <1> -0.0425 10 C10 0.1470 3.2552 0.8717 C.ar 1 <1> 0.0692 11 C11 1.6909 1.8482 2.1032 C.ar 1 <1> -0.0504 12 C12 -0.9809 3.0743 -0.0694 C.2 1 <1> 0.2815 13 C13 2.3625 0.0416 -2.1304 C.ar 1 <1> 0.0337 14 C14 1.7987 2.2940 -1.1490 C.3 1 <1> -0.0365 15 C15 1.1699 -1.9589 -1.4553 C.ar 1 <1> -0.0108 16 C16 -3.0726 -0.5920 2.4633 C.ar 1 <1> 0.0337 17 C17 -3.1436 1.2393 0.7327 C.3 1 <1> -0.0365 18 C18 -0.9805 -1.6385 3.1023 C.ar 1 <1> -0.0108 19 C19 0.7535 4.3948 1.4134 C.ar 1 <1> -0.0401 20 C20 2.2974 2.9878 2.6449 C.ar 1 <1> -0.0576 21 O21 -1.6248 3.9803 -0.5722 O.2 1 <1> -0.2985 22 C22 2.1582 -1.3398 -2.2299 C.ar 1 <1> 0.0768 23 C23 3.4284 0.7093 -2.9659 C.3 1 <1> -0.0008 24 C24 0.9496 -3.4489 -1.5626 C.3 1 <1> -0.0171 25 C25 -2.3699 -1.5268 3.2330 C.ar 1 <1> 0.0768 26 C26 -4.5711 -0.4716 2.6043 C.3 1 <1> -0.0008 27 C27 -0.2227 -2.6467 3.9325 C.3 1 <1> -0.0171 28 C28 1.8287 4.2611 2.3000 C.ar 1 <1> -0.0568 29 O29 2.9255 -2.0859 -3.0852 O.3 1 <1> -0.3742 30 N30 4.5859 1.0301 -2.1183 N.4 1 <1> 0.2450 31 C31 1.1286 -4.0897 -0.1893 C.3 1 <1> -0.0581 32 C32 -0.4642 -3.7188 -2.0695 C.3 1 <1> -0.0581 33 O33 -3.0420 -2.3323 4.1142 O.3 1 <1> -0.3742 34 N34 -5.2242 -1.0989 1.4463 N.4 1 <1> 0.2450 35 C35 0.5381 -3.5956 3.0109 C.3 1 <1> -0.0581 36 C36 0.7646 -1.9189 4.8404 C.3 1 <1> -0.0581 37 C37 5.6116 1.7067 -2.9252 C.3 1 <1> 0.0059 38 C38 5.1421 -0.2102 -1.5586 C.3 1 <1> 0.0059 39 C39 -6.6821 -0.9556 1.5689 C.3 1 <1> 0.0059 40 C40 -4.8742 -2.5259 1.3999 C.3 1 <1> 0.0059 41 C41 6.5837 2.4151 -2.0124 C.2 1 <1> 0.0878 42 C42 5.6560 -1.0820 -2.6793 C.2 1 <1> 0.0878 43 C43 -7.3258 -1.1909 0.2234 C.2 1 <1> 0.0878 44 C44 -5.4162 -3.2172 2.6281 C.2 1 <1> 0.0878 45 O45 7.6776 2.9427 -2.5034 O.co2 1 <1> -0.5410 46 O46 6.3503 2.4963 -0.8177 O.co2 1 <1> -0.5410 47 O47 6.1971 -2.2441 -2.4096 O.co2 1 <1> -0.5410 48 O48 5.5673 -0.7041 -3.8359 O.co2 1 <1> -0.5410 49 O49 -8.6291 -1.2827 0.1280 O.co2 1 <1> -0.5410 50 O50 -6.6322 -1.2954 -0.7747 O.co2 1 <1> -0.5410 51 O51 -5.2203 -4.5014 2.7969 O.co2 1 <1> -0.5410 52 O52 -6.0364 -2.5798 3.4632 O.co2 1 <1> -0.5410 53 H53 -0.3795 -1.6758 0.0184 H 1 <1> 0.0663 54 H54 0.7821 -0.9019 2.1007 H 1 <1> 0.0663 55 H55 2.0538 0.8623 2.3703 H 1 <1> 0.0642 56 H56 1.0907 2.7089 -0.4164 H 1 <1> 0.0283 57 H57 2.8251 2.4980 -0.8103 H 1 <1> 0.0283 58 H58 1.6242 2.7702 -2.1250 H 1 <1> 0.0283 59 H59 -2.4328 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0.0236 82 H82 -0.1676 -4.1323 2.3598 H 1 <1> 0.0236 83 H83 1.2561 -3.0294 2.3996 H 1 <1> 0.0236 84 H84 0.2084 -1.2375 5.5009 H 1 <1> 0.0236 85 H85 1.3138 -2.6460 5.4565 H 1 <1> 0.0236 86 H86 1.4703 -1.3327 4.2336 H 1 <1> 0.0236 87 H87 6.1615 0.9672 -3.5258 H 1 <1> 0.0861 88 H88 5.1379 2.4483 -3.5851 H 1 <1> 0.0861 89 H89 5.9757 0.0271 -0.8813 H 1 <1> 0.0861 90 H90 4.3593 -0.7570 -1.0126 H 1 <1> 0.0861 91 H91 -7.0709 -1.6956 2.2838 H 1 <1> 0.0861 92 H92 -6.9297 0.0607 1.9092 H 1 <1> 0.0861 93 H93 -5.3166 -2.9896 0.5060 H 1 <1> 0.0861 94 H94 -3.7805 -2.6413 1.3799 H 1 <1> 0.0861 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 ar 6 2 7 ar 7 3 8 ar 8 3 9 ar 9 4 10 ar 10 4 11 ar 11 5 12 1 12 6 13 ar 13 6 14 1 14 7 15 ar 15 8 16 ar 16 8 17 1 17 9 18 ar 18 10 19 ar 19 11 20 ar 20 12 21 2 21 13 22 ar 22 13 23 1 23 15 24 1 24 16 25 ar 25 16 26 1 26 18 27 1 27 19 28 ar 28 22 29 1 29 23 30 1 30 24 31 1 31 24 32 1 32 25 33 1 33 26 34 1 34 27 35 1 35 27 36 1 36 30 37 1 37 30 38 1 38 34 39 1 39 34 40 1 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