10212
  -OEChem-04242403273D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.9434   -0.8666    0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -2.8863    0.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742    1.7731    0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    4.0049    0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -1.5421    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -0.5629    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.2763   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930    0.7542    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    1.0826   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    0.0641   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -2.5430   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    2.4856   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -1.0667   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251   -3.4831    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    3.4382   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -1.3609    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    3.1199    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306   -0.6488   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -1.1093    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    0.6234   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    0.2970   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365   -2.7450   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    2.7446   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -0.1941   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856   -1.9306   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -4.5621    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    4.4852   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -2.2697    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0191   -0.3484    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3731   -1.2848   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5201   -2.0399    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373    1.4246   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    0.9765   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170    0.4819   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10212

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
21
3
17
9
26
11
8
16
22
7
12
18
14
25
10
23
15
20
24
4
6
13
19
28
1
2
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 -0.15
11 -0.15
12 -0.18
13 0.42
14 -0.01
15 -0.14
16 -0.29
17 0.71
18 -0.28
19 0.14
2 -0.28
20 0.14
21 0.15
22 0.15
23 0.15
26 0.15
27 0.15
28 0.15
3 -0.23
4 -0.57
5 0.14
6 0.08
8 0.08
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 acceptor
3 18 19 20 hydrophobe
5 2 5 7 11 14 rings
6 3 8 9 12 15 17 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
000027E400000005

> <PUBCHEM_MMFF94_ENERGY>
52.3554

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266460906111142914
10693767 8 18130797780230031958
10967382 1 18410857706707326466
1100329 8 18194399116438182442
11265709 11 18338232640216161114
11578080 2 17559087909752285560
116883 192 18125158225675919367
12553582 1 18266756691828881962
12730499 353 18191877940465307427
12788726 201 18047191852014079426
13009979 54 17845949415829663035
13052359 8 17400355650961701327
13140716 1 18193830673142526994
138480 1 18410855455917895869
14178000 15 18411697656070532939
14178342 30 17840845684379587043
14790565 3 18193844966578092060
14866123 147 16824175218574603659
15042514 8 17545883728765087922
15081414 286 18412831282539112536
15442244 35 18340771425501838625
16087824 20 17834115239289877789
18785283 64 18189619530374771273
19591789 44 17689722286476306771
20645477 70 18335980956398137347
21041028 32 18338510824846723687
21478907 32 17978228262174137155
21524375 3 17612296859438725906
221357 26 18335974278193081709
221490 88 18335703819295775381
22289505 5 18335975403078835365
2255824 54 18340768259742085543
23419403 2 17680106821748491702
25 1 18192428799468274052
25147074 1 17537451613495939722
266924 87 18410017607068237884
3060560 45 18268149932159310286
3091708 16 9214036646359023816
3886686 26 17119421020399121008
474 4 18195809798077041787
5281201 14 18407477756751262775
54173680 148 17762336916540353958
6438718 38 17339824293353037973
6443956 14 18408887321577357614
7164475 11 18050289167853487430
7364860 26 18338233872665663399
81228 2 18121776123671708274
8272917 22 18340212993748816455
84936 182 17985266523940089737

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
7.7
4.71
0.72
14.25
2.68
0.05
-3.58
0.74
-4.22
-0.28
0.27
0.02
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.19

> <PUBCHEM_SHAPE_VOLUME>
212.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$