@MOLECULE 3,3'-(8-formyl-3,7,12,17-tetramethyl-13-vinyl-2,18-porphyrindiyl)dipropanoic acid 46 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -7.3168 -2.7960 -0.6504 O.2 1 UNL1 -0.2095 2 O 6.5338 -4.8600 0.1551 O.2 1 UNL1 -0.3812 3 O 6.2740 4.8284 -0.1368 O.2 2 UNL2 -0.3796 4 O 7.5511 -2.7553 0.1886 O.2 1 UNL1 -0.3477 5 O 7.4616 2.8142 -0.1597 O.2 2 UNL2 -0.3374 6 N -2.9282 1.3975 -0.1125 N.2 1 UNL1 -0.2385 7 N -2.8514 -1.6034 0.2574 N.pl3 1 UNL1 -0.3019 8 N 0.0952 -1.5452 -0.1210 N.2 1 UNL1 -0.3019 9 N 0.0343 1.4389 0.0532 N.ar 1 UNL1 -0.2095 10 C 2.2203 -2.5553 0.2280 C.2 1 UNL1 0.4046 11 C 2.0884 2.5278 -0.2605 C.ar 1 UNL1 0.3854 12 C 1.4676 -1.2502 0.0680 C.2 1 UNL1 0.1246 13 C 1.3183 1.2251 -0.0213 C.ar 1 UNL1 0.1552 14 C 1.1859 -3.5788 0.2454 C.2 1 UNL1 -0.7089 15 C 1.0454 3.5403 -0.3635 C.ar 1 UNL1 -0.6980 16 C -0.2447 2.8210 -0.1759 C.ar 1 UNL1 0.2934 17 C -0.1013 -2.8332 -0.0023 C.2 1 UNL1 0.3459 18 C 3.5292 -2.7199 0.3070 C.1 1 UNL1 -0.7154 19 C -2.7134 2.6812 -0.0210 C.2 1 UNL1 0.1722 20 C 3.3955 2.6658 -0.3188 C.1 1 UNL1 -0.7179 21 C -2.5708 -2.9564 -0.0658 C.2 1 UNL1 0.3591 22 C -4.2843 1.1050 0.2225 C.2 1 UNL1 0.3177 23 C 2.0259 -0.0256 0.1109 C.2 1 UNL1 -0.1677 24 C -4.1331 -1.3738 0.1214 C.2 1 UNL1 0.3303 25 C -5.0023 2.3899 0.4512 C.2 1 UNL1 -0.6956 26 C -3.8655 -3.6604 -0.3328 C.2 1 UNL1 -0.5267 27 C -4.0009 3.4434 0.3123 C.2 1 UNL1 0.3654 28 C -1.4697 3.3827 -0.2103 C.2 1 UNL1 -0.2573 29 C -1.3501 -3.5356 -0.1444 C.2 1 UNL1 -0.3609 30 C -4.8802 -2.6148 -0.2535 C.1 1 UNL1 -0.3400 31 C -4.8306 -0.1227 0.3283 C.2 1 UNL1 -0.2912 32 C 4.7857 -2.8861 0.3603 C.1 1 UNL1 0.2887 33 C 4.6607 2.7830 -0.3649 C.1 1 UNL1 0.3138 34 C 1.3187 -4.8808 0.4450 C.3 1 UNL1 0.5616 35 C 1.2284 4.8384 -0.5795 C.3 1 UNL1 0.5882 36 C -6.2871 2.5638 0.7254 C.3 1 UNL1 0.5679 37 C -3.9840 -4.9526 -0.5839 C.3 1 UNL1 0.4395 38 C -4.1419 4.7450 0.4153 C.1 1 UNL1 -0.7573 39 C -6.1763 -2.7178 -0.4728 C.1 1 UNL1 0.4682 40 C 6.9661 -3.7697 0.1779 C.1 1 UNL1 0.6988 41 C 6.8054 3.7827 -0.1566 C.1 2 UNL2 0.6923 42 C -4.2572 6.0153 0.5136 C.1 1 UNL1 0.3668 43 H 3.1171 0.0651 0.2421 H 1 UNL1 0.1964 44 H -1.5805 4.4617 -0.3704 H 1 UNL1 0.1817 45 H -1.2708 -4.5988 -0.3637 H 1 UNL1 0.1626 46 H -5.8837 -0.2224 0.5971 H 1 UNL1 0.1639 @BOND 1 1 39 2 2 37 26 1 3 35 15 1 4 39 30 2 5 44 28 1 6 33 20 3 7 45 29 1 8 15 11 ar 9 15 16 ar 10 26 30 1 11 26 21 2 12 20 11 1 13 11 13 ar 14 30 24 2 15 28 16 2 16 28 19 1 17 16 9 ar 18 5 41 2 19 41 3 2 20 29 21 1 21 29 17 2 22 8 17 1 23 8 12 2 24 6 19 2 25 6 22 1 26 21 7 1 27 13 9 ar 28 13 23 2 29 19 27 1 30 17 14 1 31 12 23 1 32 12 10 1 33 23 43 1 34 24 7 1 35 24 31 1 36 2 40 2 37 40 4 2 38 22 31 2 39 22 25 1 40 10 14 2 41 10 18 1 42 14 34 1 43 18 32 3 44 27 38 1 45 27 25 2 46 31 46 1 47 38 42 3 48 25 36 1