13712
  -OEChem-06042102343D

 28 29  0     1  0  0  0  0  0999 V2000
    1.4721   -0.2245   -0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.8475    0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -2.7899   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    2.4795   -0.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302   -1.0497    0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.3485   -0.1708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    0.7208   -0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233    0.7607    0.7023 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3835    1.1258    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    0.8028   -0.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7015   -0.4185   -0.2528 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6140   -1.7578    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    1.2726   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -0.9976    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -1.5086    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -0.6117    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.5266    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    1.6788   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.4971    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332    2.1720    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -0.4398   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -1.8168    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302   -1.9360    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825    2.5971    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -1.6730    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    1.3661   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -2.5653    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528   -3.6320   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13712

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
12
5
13
10
7
11
8
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.58
11 0.28
12 0.28
13 0.69
14 -0.04
15 -0.14
16 0.62
2 -0.68
24 0.4
25 0.15
26 0.37
27 0.15
28 0.4
3 -0.68
4 -0.57
5 -0.57
6 -0.47
7 -0.49
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 donor
5 1 8 9 10 11 rings
6 6 7 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000359000000001

> <PUBCHEM_MMFF94_ENERGY>
39.3395

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410849936842832924
10618630 7 18333450962841117927
10922523 26 18334573503930567495
10967382 1 18338234980566622731
12032990 46 18334300894293947827
12382932 28 18263926712060043763
12932764 1 17703498973861830052
13296908 3 18335417958993918671
14144814 61 18410011031045500483
14252887 29 18262809574213402843
15219456 202 18413384328335002432
15375462 6 18410572902941258812
15442244 35 18267867168597289736
15775835 57 18058732536396010150
16945 1 18340756152265973956
17804303 29 18266465303993591198
17834074 16 18411418388733490098
17990270 104 18340202978038082354
19049666 15 18269266872558683920
20201158 50 18411981402990082243
20510252 161 18411699881280746233
20559304 39 18261680358317585348
20645477 70 18341324526969039671
21501502 16 18340770355627824368
22802520 49 18338794498925700541
23402539 116 18263348347468730581
23463225 33 18408606963460981271
23559900 14 18410285883399132804
2748010 2 18337102354756858037
31174 14 18201996663875264761
5104073 3 18409729543278977217
7364860 26 18413108355717800166
74978 22 18193837042114744496
81228 2 18186806863804486025
9709674 26 18408887325730361170

> <PUBCHEM_SHAPE_MULTIPOLES>
289.96
6.33
2.33
0.79
2.68
0.38
0.04
1.17
0.62
-0.93
-0.17
-0.28
-0.03
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.914

> <PUBCHEM_SHAPE_VOLUME>
163.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
