642623
-OEChem-10081917313D
24 23 0 1 0 0 0 0 0999 V2000
0.9912 -2.0280 0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3080 -0.0494 0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2253 1.4402 -1.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9848 0.3407 0.7682 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7872 -0.8456 0.2069 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8435 1.6003 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2287 0.6567 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3024 -0.6035 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 0.1689 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6194 -0.6803 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6182 0.0833 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6432 -1.0397 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1662 1.9918 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7347 1.4045 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 2.3985 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9761 0.2551 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8559 -1.4846 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4850 -0.4662 -1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2628 -1.9094 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8031 1.2277 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3893 -0.1105 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5683 -0.5381 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3497 -1.7409 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7571 -0.4250 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
642623
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
32
26
34
24
7
22
15
31
35
25
5
19
23
43
14
44
9
4
1
20
16
10
11
3
13
8
42
40
37
38
6
21
30
12
36
27
39
17
41
18
45
29
46
33
28
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
19 0.4
2 -0.43
3 -0.57
4 0.06
5 0.28
7 0.66
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 3 acceptor
1 6 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
0009CE3F00000002
> <PUBCHEM_MMFF94_ENERGY>
10.8139
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17968110672191862862
12932764 1 18413669102358163037
161256 15 18411696569349095396
20645477 70 18131061641703727015
20653091 64 18060424590328140648
20711978 78 17917696990226916284
20871998 22 17845097268384737086
23552423 10 17460596913921787443
23552449 11 18201431467616835793
29004967 10 18334569153176175865
581208 293 18268982241071017979
> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
4.35
1.59
1.02
4.55
0.12
-0.2
0.94
0.04
-0.99
0.14
-0.4
-0.11
0.5
> <PUBCHEM_SHAPE_SELFOVERLAP>
349.197
> <PUBCHEM_SHAPE_VOLUME>
119
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$