520352
  -OEChem-03252321253D

 45 49  0     1  0  0  0  0  0999 V2000
   -1.2851    1.1643    0.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -1.1088   -0.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    4.0178    0.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    0.4171    0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266   -1.9148    0.6584 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2966   -0.6017    0.4141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7808   -1.6163   -0.6242 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3388   -1.5180   -0.6493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2021   -0.2393    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8290   -1.0321    1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    0.7562    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -0.0913   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -1.1899    1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    1.0464   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -0.3181   -0.9657 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1183   -1.4459   -1.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087    1.7188    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -0.8822   -2.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806   -3.3615    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    2.3955   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726    3.0560    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    3.3914   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398   -0.7248    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719   -1.9187    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -2.6277   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -2.2041   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080   -0.8502    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676   -1.9879    2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -0.3115    2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -0.0326   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    0.0419   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -0.1953    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   -1.6602    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    0.6825   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -1.8535   -2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -0.8283   -3.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -3.7443    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678   -3.6317    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -3.8938    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366    2.6900   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    4.4368   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033    3.5854    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -2.6389    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670   -2.3739   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445   -1.6031    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 42  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520352

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
12
16
34
20
29
15
27
32
13
31
36
2
23
11
30
4
19
10
25
5
6
3
17
14
37
8
26
39
7
24
38
9
35
40
33
21
28
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
11 -0.14
12 0.14
13 0.27
14 -0.14
15 0.42
16 -0.29
17 0.08
18 -0.29
19 0.27
2 -0.43
20 -0.15
21 0.08
22 -0.15
23 0.66
24 0.06
3 -0.53
35 0.15
36 0.15
4 -0.57
40 0.15
41 0.15
42 0.45
5 -0.81
6 0.14
7 0.14
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 3 donor
1 4 acceptor
1 5 cation
5 1 6 9 11 17 rings
6 11 14 17 20 21 22 rings
6 5 6 7 8 10 13 rings
6 6 7 8 11 12 14 rings
6 6 7 9 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0007F0A000000001

> <PUBCHEM_MMFF94_ENERGY>
81.5435

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.85

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17679591313350071516
10863032 1 18114179675086779949
10948715 1 17906459083674250556
1100329 8 18194118740867597978
11578080 2 17531513344118840253
12553582 1 18413386518969128039
12592029 89 18124042483609117041
12644460 14 18269006443412334187
13009979 54 17846234227874617179
13134695 92 18339345423239744797
13140716 1 18269272370132835625
13583140 156 18262232343879052015
14787075 74 18040437694213723794
14955137 171 18266730454300438770
15042514 8 17617098010205772314
1601671 61 17988096503887885817
16945 1 18336283300594188704
17093844 170 17407122063174229321
1813 80 18271522001230895878
19765921 60 17908983558118952184
20905425 154 18411427184737316004
21041028 32 18338229371360465724
21524375 3 17760076719786114861
22112679 90 18267590100188602472
229495 10 18115008801322571270
23419403 2 17098858817081584296
25 1 18049163568256648076
2748010 2 16901327966353144037
298252 57 17555751136801435724
3286 77 17894622660697193175
34934 24 18342458183391594244
394222 165 18197503037035238272
404807 14 16049905942756052540
4340502 62 17898572231303001091
484985 159 16669911589619050578
5845 1 12651997098901904104
6442390 28 17468484062952008331
6786 2 17393621593355545068
81228 2 17545281256516996320
9981440 41 16043922807761434472
9999458 23 18049167962403460677

> <PUBCHEM_SHAPE_MULTIPOLES>
465.45
5.52
3.85
1.58
7.43
2.92
0.28
-3.1
-0.79
-2.72
-0.85
-0.2
-0.79
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.664

> <PUBCHEM_SHAPE_VOLUME>
242.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$