@MOLECULE (2s)-3-(6-bromo-1h-indol-3-yl)-2-(trimethylammonio)propanoate 36 37 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 BR -4.7272 -0.4926 0.0364 Br 1 UNL1 -0.0762 2 O 2.5886 -2.1739 -0.5254 O.co2 1 UNL1 -0.6986 3 O 2.3025 -1.6990 1.6645 O.co2 1 UNL1 -0.6264 4 N 4.6004 -0.0145 -0.0510 N.4 1 UNL1 0.0876 5 N -0.4588 2.7275 0.4900 N.ar 1 UNL1 -0.3676 6 C 3.1236 0.0570 0.2413 C.3 1 UNL1 -0.2536 7 C 2.2983 0.6528 -0.8935 C.3 1 UNL1 -0.2776 8 C 4.8892 -0.8078 -1.2919 C.3 1 UNL1 -0.3505 9 C 5.1805 1.3663 -0.2222 C.3 1 UNL1 -0.3586 10 C 5.2986 -0.6562 1.1171 C.3 1 UNL1 -0.3453 11 C 1.0631 1.2644 -0.3589 C.ar 1 UNL1 -0.0830 12 C 2.5694 -1.5045 0.4974 C.2 1 UNL1 0.7253 13 C -0.2187 0.6142 -0.3438 C.ar 1 UNL1 -0.0802 14 C 0.8895 2.5372 0.1611 C.ar 1 UNL1 -0.0651 15 C -1.1547 1.5619 0.1816 C.ar 1 UNL1 0.1222 16 C -0.6525 -0.6655 -0.7071 C.ar 1 UNL1 -0.0603 17 C -2.5182 1.2550 0.3096 C.ar 1 UNL1 -0.2404 18 C -1.9961 -0.9723 -0.5926 C.ar 1 UNL1 -0.2088 19 C -2.8897 -0.0098 -0.0927 C.ar 1 UNL1 0.0381 20 H 2.9621 0.5950 1.1971 H 1 UNL1 0.1679 21 H 2.8632 1.3911 -1.4929 H 1 UNL1 0.1300 22 H 2.0258 -0.1651 -1.6129 H 1 UNL1 0.1923 23 H 4.2724 -0.4621 -2.1410 H 1 UNL1 0.1841 24 H 5.9523 -0.7543 -1.5656 H 1 UNL1 0.1486 25 H 4.5919 -1.8771 -1.1503 H 1 UNL1 0.2328 26 H 6.2778 1.3614 -0.1340 H 1 UNL1 0.1620 27 H 4.9275 1.7826 -1.2103 H 1 UNL1 0.1731 28 H 4.7705 2.0520 0.5397 H 1 UNL1 0.1777 29 H 5.1876 -0.0386 2.0259 H 1 UNL1 0.1777 30 H 4.8372 -1.6405 1.3568 H 1 UNL1 0.2166 31 H 6.3676 -0.8158 0.9130 H 1 UNL1 0.1572 32 H 1.6078 3.3140 0.3274 H 1 UNL1 0.1549 33 H -0.8463 3.5520 0.8809 H 1 UNL1 0.3125 34 H 0.0748 -1.4073 -1.0502 H 1 UNL1 0.1860 35 H -3.2234 1.9774 0.7058 H 1 UNL1 0.1705 36 H -2.3506 -1.9600 -0.8846 H 1 UNL1 0.1752 @BOND 1 23 8 1 2 22 7 1 3 24 8 1 4 21 7 1 5 8 25 1 6 8 4 1 7 27 9 1 8 34 16 1 9 7 11 1 10 7 6 1 11 36 18 1 12 16 18 ar 13 16 13 ar 14 18 19 ar 15 2 12 ar 16 11 13 ar 17 11 14 ar 18 13 15 ar 19 9 26 1 20 9 4 1 21 9 28 1 22 19 1 1 23 19 17 ar 24 4 6 1 25 4 10 1 26 14 32 1 27 14 5 ar 28 15 17 ar 29 15 5 ar 30 6 12 1 31 6 20 1 32 17 35 1 33 5 33 1 34 12 3 ar 35 31 10 1 36 10 30 1 37 10 29 1