738769
-OEChem-12282221383D
24 25 0 0 0 0 0 0 0999 V2000
0.8187 -0.5516 -0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7283 -2.0778 0.1361 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 -0.0015 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3533 0.1464 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8963 0.3755 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3038 -0.8284 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5434 -1.8751 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6545 1.5052 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2551 0.9628 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6390 -0.4428 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9882 1.8712 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9643 0.9160 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6649 -0.7542 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9755 0.8672 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0339 -0.5073 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3281 1.1040 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 -2.6421 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1006 2.2497 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8619 0.2446 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7974 1.2256 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1484 1.8692 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4048 -1.1771 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 2.9193 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9925 1.2312 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 7 2 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 10 2 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 12 2 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
738769
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.05
10 -0.15
11 -0.15
12 -0.15
17 0.15
18 0.15
2 -0.57
22 0.15
23 0.15
24 0.15
3 0.26
4 -0.15
6 0.23
7 0.04
8 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 9 hydrophobe
3 1 2 7 cation
5 1 2 4 6 7 rings
6 4 6 8 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
000B45D100000001
> <PUBCHEM_MMFF94_ENERGY>
14.3883
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.404
> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340206272035268908
11132069 177 18410295813105045285
13024252 1 13695857134606013871
13380535 76 18410853239688390918
14325111 11 18411138000520622908
14614273 12 18188484671203339157
15219456 202 18202008694416193030
15775835 57 18408885122786256208
16945 1 18335714857266832607
17846911 113 18411976957725486480
18186145 218 18059021575079063492
20510252 161 18342742922469512744
20645464 45 18201723963632595812
20871998 184 18198911489929605174
21040471 1 18336557018559438495
21524375 3 18342170038451777774
23402539 116 18270108153836791895
23559900 14 18271815601675074206
2748010 2 18191881023987750543
305870 269 18262233296802446874
43471831 8 18260827077207489906
53812653 166 18342738494432050985
6333449 129 18341891921923084909
7364860 26 18053946143284727830
> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
5.3
1.95
0.71
4.87
0.4
0
-2.45
-0.91
-0.68
0.03
0.16
-0.03
0.24
> <PUBCHEM_SHAPE_SELFOVERLAP>
504.189
> <PUBCHEM_SHAPE_VOLUME>
135.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$