13945
  -OEChem-06042102343D

 34 35  0     1  0  0  0  0  0999 V2000
   -3.5858   -1.5242    0.1221 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433    1.1707    1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    4.0267   -0.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -0.2409    0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    1.4079    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -2.2484   -0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348   -0.8601   -0.8019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914   -2.4052    1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.3218    0.1816 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787   -0.8327    0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -3.1283   -0.3281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475    2.7610   -0.6594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4507    1.7618    0.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5091    2.1678   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    1.5074    0.3561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2148    0.6416   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152   -0.8832   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    0.3515    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -2.0324   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -1.9627   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    2.9164   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    2.2449    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    1.4252   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    2.9019   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155    2.2182    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    0.0896   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    1.0712   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    4.6179   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -0.9000   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -2.9784   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -4.0205   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -3.1275   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974   -3.1035   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -1.4311   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  2  0  0  0  0
 11 20  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13945

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
36
33
29
28
12
18
35
4
23
30
11
25
20
26
32
22
14
27
13
5
19
9
31
15
6
34
24
7
17
3
21
10
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.51
10 -0.66
11 -0.85
12 0.28
13 0.28
15 0.58
16 0.28
17 -0.04
18 0.84
19 -0.14
2 -0.56
20 0.49
28 0.4
29 0.15
3 -0.68
30 0.15
31 0.4
32 0.4
33 0.5
34 0.5
4 -0.55
5 -0.57
6 -0.77
7 -0.77
8 -0.7
9 -0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 6 7 8 anion
5 2 12 13 14 15 rings
6 9 10 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000367900000001

> <PUBCHEM_MMFF94_ENERGY>
19.1304

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.98

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340208488122232246
10967382 1 18266740371137240594
116883 192 18336542729393278661
12500047 106 17687746039248748236
12506688 2 18342175574416709121
12553582 1 18337966678523647239
12633257 1 17843694261329702939
13004483 165 18339350877890401775
13140716 1 18340211773719479347
13544653 18 18413108385508121779
138480 1 15023585169765037325
14223421 5 18341325592215471492
14251705 54 18336831986702906539
14790565 3 17761776573585232340
14863182 85 18119537788849754868
15352361 1 18410291419606962391
15422964 175 18409444816922403773
17357779 13 18337375094123510319
17859628 97 16894833138377785091
19141452 34 18268717108587592513
19591789 44 17039803230982545204
20291156 8 18411702097188315631
20645477 70 17902217147120201855
21665056 4 17688027513972231685
221490 88 18339927009372936514
2255824 54 17905895030220370989
23557571 272 18261941973392016320
23558518 356 18188497848352894176
23559900 14 18267293249672181136
2871803 45 18335978696807340327
46194498 28 17604983888092364573
474229 33 18338793550413232952
6443956 14 18336826493777455661
7364860 26 18049722124875367201
81228 2 18187931616628039185
8809292 202 18122065299688414434
9709674 26 18197211438999939356

> <PUBCHEM_SHAPE_MULTIPOLES>
359.41
7.44
4.01
0.87
1.54
1.36
0
-6.97
-0.1
0.47
0.38
0.48
-0.04
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.629

> <PUBCHEM_SHAPE_VOLUME>
209.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
