179344
  -OEChem-05052421083D

 38 40  0     1  0  0  0  0  0999 V2000
    0.8973   -1.4857   -1.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729   -1.7827    2.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -1.1981   -0.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -0.1298    0.9247 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -1.0964    2.6078 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -0.1409   -1.7391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6308    0.1748   -2.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    0.8246   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    0.2224   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    0.8097    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387    0.0386    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365    1.7581   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343    0.4263   -1.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    1.7230    1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    0.0635    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594    2.6612    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -1.0267    2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    2.6437    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1863    0.4426   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    0.2594    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -1.8806   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -3.3071   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -0.0504   -2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089   -0.5846   -2.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    1.1484   -2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    1.7875   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387    0.5655   -2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    1.7351    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -0.0204    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4431    3.3778   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010    3.3478    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1566    0.5994   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695    0.2817    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   -1.7258    3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -0.6132    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -3.9536   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -3.4101    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -3.6067   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
179344

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 0.12
11 0.12
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.69
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.66
22 0.06
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
35 0.37
4 -0.29
5 -0.8
6 0.42
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 donor
6 8 10 12 14 16 18 rings
6 9 11 13 15 19 20 rings
7 4 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0002BC9000000001

> <PUBCHEM_MMFF94_ENERGY>
101.2792

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.468

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18129664239269829287
11578080 2 17685543996309505065
11582403 64 17686573165005241781
12035759 4 16271110187855087173
12592029 89 18059011812333498248
13004483 165 17624132698374824719
13009979 54 15552794766157149974
13132413 78 15912748506202346578
13134695 92 18199744752318654876
13911987 19 18194715659976022142
14142880 1 10338265604823420873
14181834 199 16988550278132507741
14713325 29 15897817512086690505
14817 1 16176449641469453730
15852999 172 18115594888238175289
16945 1 18410296874030338212
17876694 64 16987446299849559658
1813 80 18056181484752027938
19765921 60 17130141137882447844
20473742 2 18412822477956376414
21330990 113 17334498696845976254
22112679 90 16485597363056530040
22149856 69 16806154434661569613
232386 152 15554154900969623245
23419403 2 18118996730239074834
23526113 38 17896325718346065894
23557571 272 17895481444341006857
2748010 2 15866567880191602189
394222 165 17703511098649309200
404807 14 15582015190548277282
427121 178 18040718103975228505
513532 50 17969478465131479351
57527585 103 15005608291837316003
5845 1 17197175896643388564
81228 2 17261888650075945414
84936 31 18046312367186171771

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
5.26
2.7
2.38
5.08
0.65
1.06
-0.98
-1.3
-3.98
0.29
0.44
0.53
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.273

> <PUBCHEM_SHAPE_VOLUME>
225.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$