10467350
  -OEChem-03252323223D

 36 39  0     1  0  0  0  0  0999 V2000
   -0.4238   -1.1652    0.0859 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.7808   -2.9945    0.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -0.8990   -0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -0.8514    0.9448 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5254   -2.1294    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -2.1388   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.3048    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -3.3702   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -0.3455    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    1.5790    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347    1.7644    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    0.9948    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    0.1640   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    2.6770   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    1.6975    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    1.2644   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.5189   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    1.1121   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200   -0.1829   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.5279    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -1.8690    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -2.7081    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -1.6584   -1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -2.4882   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -3.9369    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -4.0316   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -3.8347    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503    1.5121    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    2.8372    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563   -0.7980   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021    3.6644   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    2.7257    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    1.1389   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006    3.3734   -1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741    1.6547   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -0.7057   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10467350

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.84
10 -0.14
11 0.29
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.9
27 0.36
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.51
5 0.27
6 0.37
7 -0.14
8 0.27
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 cation
1 2 cation
1 2 donor
1 3 acceptor
6 1 2 4 5 6 8 rings
6 3 9 12 15 18 19 rings
6 7 10 13 14 16 17 rings
7 1 4 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
009FB81600000001

> <PUBCHEM_MMFF94_ENERGY>
70.6025

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.63

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339642243886521433
11578080 2 16951397720506662199
116883 192 17474098809231504605
12035759 4 18126861403736804804
12173636 292 18194400215512175101
12553582 1 17761218708772446995
12592029 89 18408330994590120449
12644460 14 18266757796178478033
12788726 201 17397823961362546882
13009979 54 17771910420044154531
13140716 1 18340485676811402137
13836976 161 18409160026499940229
14181834 199 18116154367889624582
14790565 3 17906463469690473377
15475509 35 13110678436912253125
16945 1 18335140899080136281
17134986 127 18335698403009952852
17357779 13 17261004651005937823
18186145 218 18339653337766500204
19591789 44 17979358882566490771
20559304 39 18341321189726306795
20645476 183 18044099187866202500
20645477 70 18335414617989566213
20905425 154 18198907998168445524
21501502 16 18340201878673835857
21524375 3 18188769564820808880
22802520 49 17407402906405190464
2334 1 17979069719297263225
23388829 49 18196927769242127922
23419403 2 17465995601808148850
23463225 33 18196084452471664979
25 1 18260551142674942936
2748010 2 15530512523091234097
298252 57 18337955704919188082
3060560 45 18334010631276358940
394222 165 18186794811967628328
53917941 68 18047467013810805964
6138700 20 18337680694533233910
6992083 37 17334787378930446601
7364860 26 18339079280942683650
81228 2 17113819046760791003
8272917 22 18338521829201782261
90316 7 17253700582388496978
90525 40 18341617052685274845

> <PUBCHEM_SHAPE_MULTIPOLES>
376.07
5.36
3.65
1.02
3.51
2.12
0.1
-2.89
-1.46
-2.16
-0.27
-0.23
0.14
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.169

> <PUBCHEM_SHAPE_VOLUME>
193.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$