108021005
  -OEChem-04242409523D

 31 31  0     0  0  0  0  0  0999 V2000
   -2.4269   -2.0125   -0.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434    2.5400    0.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -1.1942    0.7577 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -2.0617   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -2.2863    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -0.8346   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    0.3997   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -0.9349    0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -1.1507    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780    0.1224    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    1.5336   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    0.1990    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    0.2217   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    1.4332    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    1.4939    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622    2.5312    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802   -2.9431   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986   -1.9770   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -3.2117    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -2.3872    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -0.4264    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    0.4919   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -1.8906    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212    0.1675    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    0.9755    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    2.4923   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    0.1077    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871    0.1251   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668   -0.6154    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473    2.2879    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8552    3.4514    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 16  3  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108021005

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
8
10
37
44
12
15
30
22
42
32
18
25
11
7
19
38
27
14
28
36
2
46
23
13
16
24
5
40
51
4
20
43
26
48
6
17
3
45
29
33
31
49
41
50
39
34
9
21
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.06
11 -0.15
12 -0.15
13 0.2
14 0.08
15 -0.2
16 -0.18
2 -0.53
21 0.37
22 0.15
23 0.15
26 0.15
27 0.15
3 -0.73
30 0.45
31 0.18
4 0.14
5 0.3
6 -0.14
7 -0.15
8 -0.15
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 16 hydrophobe
1 2 donor
1 3 donor
6 6 7 8 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0670450D00000001

> <PUBCHEM_MMFF94_ENERGY>
23.8682

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 9079116657031181071
122479 349 18334862722939235995
12633257 1 16588579941507237292
14123255 352 18409729590465724137
14123255 52 18410575063700068803
1420 369 8790592715918051409
14251710 61 9223228542456365409
14251764 30 11531031929379199096
14251764 38 18267019651301916613
14251764 75 18340782506507822449
15196674 1 18409730672828903881
15342816 4 9511465554269311370
17810953 82 18265901259298509821
17834072 32 18410294743579190716
17959699 21 18342736291424902097
1798214 55 18410015424987084661
18915474 69 10375879588477162504
20621476 21 12180384805246648624
20715895 44 18267018350280169521
21354914 76 9007050266926409755
23402655 69 18342175570169045724
23503958 8 10809330140426527231
235170 7 15123508086560504665
23559900 14 18059574633760232134
270888 7 18410292535976881384
3472631 163 18272087142108014757
465052 167 7781502742519640337
474 4 18334858299112170235
5104073 3 18259701211538495195
6328613 192 18261402174140508812
633830 44 18409726266166591486

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
10.56
2.84
0.82
10.27
0.37
0.03
9.27
-0.86
0.03
-0.06
-0.13
-0.1
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.676

> <PUBCHEM_SHAPE_VOLUME>
181.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
