31411
 OpenBabel05082101303D

 53 57  0  0  1  0  0  0  0  0999 V2000
    0.3285    0.2061    1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967   -2.0896   -0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771   -1.9307    0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0162    0.1494    0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    0.4855    1.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    1.0483    2.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719   -0.7157   -0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    1.6744   -1.0409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    0.3265   -0.9355 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2342   -0.5087    0.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0687    0.3299   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    2.6888   -1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634    1.5481   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    2.8547   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.6588   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -0.8864   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    1.6627   -1.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -0.0893    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    1.5496    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -0.8498    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279    0.3351    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    0.4674    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -1.2623   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -0.0830    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -1.2728   -1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -0.6864   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038   -1.2898    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924   -3.0327    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410    1.8672    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582   -1.8377   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -0.1473   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -1.4968    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219    2.4225   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    3.6630   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634    3.6018   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690    3.2210    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    0.9564   -2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    1.5373   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374    2.6453   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    2.4791    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -1.7201   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664   -1.7415   -2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -1.6378    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8997   -1.5850    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9830   -2.5445    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110   -3.6555    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695   -3.6860    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    2.4752    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755    2.0081    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4941    2.1905    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230   -2.7641   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009   -1.8937    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5275   -1.7130   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  6  0  0  0
 10 15  1  0  0  0  0
 10 32  1  1  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31411

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.42
11 -0.14
12 0.27
13 -0.14
14 0.14
15 -0.14
16 0.08
17 0.27
18 0.09
19 -0.15
2 -0.36
20 0.08
21 0.08
22 0.63
23 -0.15
24 0.08
25 -0.15
26 0.08
27 0.56
28 0.28
29 0.28
3 -0.36
30 0.28
4 -0.36
40 0.15
41 0.15
42 0.15
5 -0.36
6 -0.57
7 -0.36
8 -0.81
9 0.41

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
5 1 10 15 18 22 rings
5 3 4 20 21 27 rings
6 11 13 16 19 20 21 rings
6 15 18 23 24 25 26 rings
6 8 9 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00007AB300000002

>  <PUBCHEM_MMFF94_ENERGY>
131.0468

>  <PUBCHEM_FEATURE_SELFOVERLAP>
61.175

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18124319294183395841
10319926 262 18265880385967941610
10369192 42 17841414132788381848
11370993 144 17775569715211213649
11421498 54 16732976492558422913
11595378 159 17968080998157404240
12166972 35 16298107579715925726
12236239 1 17095528361774576238
12553582 1 18041550421318706215
12633257 1 16845288354293242847
12788726 201 17604145931256820809
13140716 1 18117561940869460315
13402501 40 18202284697193371567
13782708 43 18272368638058661886
13947920 75 17676211269226018666
14341114 176 18130788979287777065
14955137 171 18260555558165002345
15238133 3 16988298503055265281
15961568 22 18188770669229720108
17138139 8 16516532273202106563
17349148 13 16370725898851074024
1813 80 17821727251673233381
200 152 15285356206663568701
20511986 3 16516235241759208973
21033648 144 15553863573311873865
21033648 29 18130493159774529641
21267235 1 18187093862351316623
21792934 111 18411707595759304721
21792961 116 17916871197761700574
22122407 14 16200159815449166435
23402539 116 18041282080214746094
23557571 272 18410016507387376348
23559900 14 18341891853219510461
23569943 247 16445586028392086402
3004659 81 17749114417432659709
3383291 50 18115313405590357667
3411729 13 17970350544961242084
474 4 13830138286710093997
5104073 3 18341609253198700138
5265222 85 18341341080300675318
57527293 21 18267004215705951794
602551 16 18407755941244941394
6287921 2 18126836333923638072
6669772 16 15576134284654596948
7495541 125 18341612586552231156

>  <PUBCHEM_SHAPE_MULTIPOLES>
571.32
12.91
2.62
1.62
1.6
0.35
0.4
-4.95
2.55
-1.55
-0.56
1.73
0.61
1.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1274.258

>  <PUBCHEM_SHAPE_VOLUME>
306.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
