115369
  -OEChem-08092309053D

 58 63  0     1  0  0  0  0  0999 V2000
   -4.5349    3.1163    0.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    2.7882    0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3921   -0.4091   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6255   -2.5647   -0.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281   -0.3061    2.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697   -0.9508    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1873   -0.6400   -2.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    0.6141    0.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9348    0.5565   -0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.7189    0.8581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -0.4811    0.5163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5046   -1.5223    0.1502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0503   -1.4900    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -0.8330   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    0.8305    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -0.4344    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6117    0.7895    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    2.0192    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -1.4329   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9505    2.0505    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609    1.5961    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1227   -0.7876   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    1.1217   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3921   -1.3593   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    0.9976   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733    0.3286    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    0.4944   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379   -0.1537    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    0.1631   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7126   -0.8643   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149   -0.4756    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1275   -0.3206   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968   -1.1934    2.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -2.3628    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1269    0.3967   -2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -2.3330   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -1.1592    2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -2.2904    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.9328   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -1.2088    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566    2.9828    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335   -2.4943   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6569    1.2630   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    0.7230    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    1.2392   -2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    0.2811   -2.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0589   -1.5722   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3792    0.0020   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7243   -1.3238   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -0.6246    3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129   -1.7189    3.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -1.9424    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4467   -2.5853    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213   -2.8635   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6895   -2.7404    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144   -0.0134   -3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5817    0.7590   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6431    1.2237   -2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 24  1  0  0  0  0
  3 30  1  0  0  0  0
  4 24  2  0  0  0  0
  5 28  1  0  0  0  0
  5 33  1  0  0  0  0
  6 31  1  0  0  0  0
  6 34  1  0  0  0  0
  7 32  1  0  0  0  0
  7 35  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
  9 43  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 32  2  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
 35 56  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115369

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
8
10
15
16
17
4
5
19
9
11
13
20
12
3
7
14
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.57
10 0.03
11 0.13
12 -0.19
13 -0.2
14 0.4
15 0.07
16 -0.09
17 -0.24
18 -0.14
19 -0.15
2 -0.57
20 0.64
21 0.71
22 -0.24
23 -0.24
24 0.81
25 -0.15
26 -0.15
28 0.08
29 -0.15
3 -0.43
30 0.28
31 0.08
32 0.08
33 0.28
34 0.28
35 0.28
36 0.1
37 0.1
38 0.1
4 -0.57
41 0.15
42 0.15
43 0.27
44 0.27
45 0.15
46 0.15
5 -0.36
6 -0.36
7 -0.36
8 -0.47
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 cation
1 9 donor
5 10 23 25 26 27 rings
5 9 16 17 19 22 rings
6 11 15 16 17 18 20 rings
6 26 27 28 29 31 32 rings
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0001C2A900000001

> <PUBCHEM_MMFF94_ENERGY>
127.4143

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.382

> <PUBCHEM_SHAPE_FINGERPRINT>
11135926 11 18341608214819388927
11181472 205 16733536110176158245
11638347 137 15626229021693754655
11991303 11 17240764055759198251
12166972 35 18408606984651624188
12236239 1 17967822617932065264
12616971 3 13039185896770915856
13782708 43 17775001314532960379
13811026 1 18060136548451968093
13914758 101 17313375700630206245
14068700 675 18410574003239578333
14251764 18 18187087251716185644
14294032 229 18263928727371156269
15183329 4 17894632551885199375
15419008 47 17346596357214760528
15706992 2 13695866988400351015
1577012 14 18041284279006178513
18681886 176 18341057384915393596
2026 5 17632021853307806407
21033648 29 17203317880339193832
21267235 1 18340772637368255801
21781051 124 18115031930581556483
21792961 116 18260826009047302059
21814621 53 16271375088937832417
23522609 53 17970656020642620164
23559900 14 18265613371956777433
23569917 315 18334017190029757827
23569943 247 17771643251630698998
23576562 1 16734117919526395711
3004659 81 18334862740256287796
3044373 193 17560794485375226368
335352 9 18408605885814385413
3383291 50 18343020021291754147
3633792 109 16950558861811894939
4340502 62 15123791794846012268
504579 68 17822009813418996683
59682541 52 16081082663263794058
6138700 20 18408882936937929291
86090 222 17059518278329301902
9689198 14 13479125792623249775

> <PUBCHEM_SHAPE_MULTIPOLES>
664.26
26.26
2.22
1.74
12.43
0.53
-0.07
-11.77
11.34
1.69
-0.64
-3.74
-0.34
-3.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1488.524

> <PUBCHEM_SHAPE_VOLUME>
356.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
