10386674
  -OEChem-04182414083D

 50 53  0     1  0  0  0  0  0999 V2000
   -1.1898   -0.6512    1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -1.5213   -0.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -2.6784    0.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    2.8605   -0.9522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -0.6564   -2.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025    2.8645    1.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -4.9030    0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911    1.3260    0.4525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    0.4299    1.5489 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4717    1.5823    0.5149 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300    2.3361   -0.3202 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -4.0274    2.3027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    0.7790   -0.3832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8907    1.9268    0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6126   -0.5961   -0.0369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0527    1.6757    1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711   -0.9930   -0.8999 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8347   -0.1448   -0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    0.5373    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905    2.0000   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -2.4747   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337   -0.0253   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9347    1.3298    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -1.5456   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0252    0.7628   -1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    1.4380    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    2.2606    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -3.9530    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    0.0611   -3.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2206    1.0035   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    2.9292    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942    1.5742    2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    2.5276    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -0.8075   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -2.7379   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263   -3.1326   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    1.8528    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -0.6028   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -1.8928   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908   -2.2832   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3655    1.9763    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4777    0.8691    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    0.8114   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4987    0.5762   -3.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    0.7890   -4.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -0.6519   -4.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403    2.8986   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875    1.8760   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -4.8997    2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241   -3.2117    2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4 20  2  0  0  0  0
  5 22  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  2  0  0  0  0
  7 28  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 27  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 28  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10386674

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
7
8
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.26
10 -0.8
11 -0.8
12 -0.8
13 -0.05
14 -0.05
15 0.65
16 0.46
17 0.14
18 -0.14
19 0.1
2 -0.56
20 0.69
21 0.28
22 0.08
23 -0.15
24 0.28
25 -0.15
26 0.09
27 0.54
28 0.78
29 0.28
3 -0.43
30 0.1
31 0.1
37 0.15
4 -0.57
41 0.37
42 0.37
43 0.15
47 0.37
48 0.37
49 0.37
5 -0.36
50 0.37
6 -0.57
7 -0.57
8 -0.36
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 11 donor
1 12 donor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 1 9 15 17 18 19 rings
6 18 19 22 23 25 26 rings
7 1 8 9 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
8

> <PUBCHEM_CONFORMER_ID>
009E7CF200000001

> <PUBCHEM_MMFF94_ENERGY>
126.8578

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.476

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18341050821666833830
10863032 1 18272366485984322388
10906281 52 17697617828062300833
1100329 8 18268708316573571522
12293681 4 17764014062377502430
12788726 201 17977650232727644562
13134695 92 17615963318622044663
13140716 1 18412262813584397138
133893 2 17539724324744824681
13583140 156 18263376789211695875
13965767 371 17895745193244369533
14181834 199 17758975722184089567
14955137 171 17189564978487765427
15463212 79 18265037188734175120
16945 1 17699831106134953687
17980427 23 17408508555710200025
17980427 26 18340189801067512238
20600515 1 17474410430567978123
21033648 29 18410294757018416064
21120745 212 16825887162521419462
21304303 282 18123161727297661150
22182313 1 18129121037655383365
23559900 14 17846783984157827980
238 59 17060348404944228020
283562 15 18196644306228640339
376196 1 17988919002952248192
394222 165 18271527472966080891
469060 322 18117856597411740435
5845 1 17324344226206832610
59554788 281 18188768491079426766
6669772 16 18342179947252481590
81228 2 17764061289848575274
9981440 41 18335695066025852321
9999458 23 18336826369138709118

> <PUBCHEM_SHAPE_MULTIPOLES>
530.82
7.33
4.55
2.22
1.36
5.93
-1.6
-9.41
-0.33
-0.83
2.46
-1.3
0.73
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1156.058

> <PUBCHEM_SHAPE_VOLUME>
286.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$