neutral RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.7509 -0.0302 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 0.0302 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 0.2176 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 -1.0337 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 0.6795 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 1.0337 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0353 -0.2176 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -0.6795 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 2 6 1 0 2 7 1 0 2 8 1 0 M END > (1) noChiralCenter $$$$ baseNeutral RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 -0.5741 -0.0205 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8386 -0.0128 -0.3463 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0304 -0.9652 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 0.7949 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.1018 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 0.8596 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 -0.7578 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 2 6 1 0 2 7 1 0 M END > (2) noChiralCenter $$$$ basePositive RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.7522 -0.0134 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 0.0128 -0.0340 N 0 0 0 0 0 4 0 0 0 0 0 0 1.1206 -0.4961 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 -0.5805 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 1.0187 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 0.4589 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 0.5367 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 -0.9371 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 2 6 1 0 2 7 1 0 2 8 1 0 M CHG 1 2 1 M END > (3) noChiralCenter $$$$ acidNeutral RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 -0.9111 -0.2240 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 0.3427 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 -0.4788 -0.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 1.4181 0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -0.3829 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 0.4820 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 -1.1628 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 0.0059 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 1 6 1 0 1 7 1 0 3 8 1 0 M END > (4) noChiralCenter $$$$ acidNegative RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 -0.6290 -0.0164 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 0.0286 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 -1.0328 0.1096 O 0 0 0 0 0 1 0 0 0 0 0 0 1.2849 1.1168 -0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7944 -0.2086 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 0.9290 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -0.8166 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 1 5 1 0 1 6 1 0 1 7 1 0 M CHG 1 3 -1 M END > (5) noChiralCenter $$$$