10859324
  -OEChem-04242407373D

 33 36  0     0  0  0  0  0  0999 V2000
    4.7180   -2.4982   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.5577    0.0960 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    1.4216    0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749    1.5431    0.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    2.8975    0.5582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -0.9733    0.2921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5983   -0.0668   -0.2241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3713   -2.2427    0.6248 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    0.4343    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -0.7188   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -0.9047   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -1.6363   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    1.6832    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -0.8311   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    0.2898   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575   -1.3299   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    1.0718   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391   -0.1926   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847    0.1945   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232    1.2627   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9896    1.0733   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687   -1.0348    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529   -2.7080   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -1.8127   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    2.4099   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.9241   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.4242   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    3.7167    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    3.0049    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    2.1969   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6529    1.8559   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7898   -2.9990    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3765   -2.3371    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 19  2  0  0  0  0
  6 22  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  2  0  0  0  0
  8 22  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10859324

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 -0.2
11 -0.09
12 -0.15
13 0.51
14 -0.11
15 0.14
16 0.64
17 -0.05
18 -0.14
19 0.34
2 0.29
20 -0.15
21 0.16
22 0.72
23 0.15
24 0.15
25 0.4
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.58
30 0.15
31 0.15
32 0.4
33 0.4
4 -0.62
5 -0.85
6 -0.62
7 -0.62
8 -0.9
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 3 cation
1 3 donor
1 5 donor
1 6 acceptor
1 8 donor
4 2 4 5 13 cation
4 6 7 8 22 cation
5 2 9 10 11 12 rings
6 2 4 10 13 14 15 rings
6 3 9 11 16 17 18 rings
6 6 7 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
30

> <PUBCHEM_CONFORMER_ID>
00A5B33C00000001

> <PUBCHEM_MMFF94_ENERGY>
70.1306

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.097

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18409440388906658445
11287383 113 18334858328902595570
11471102 20 18411979152785928156
11578080 2 13553199933672721260
12107183 9 17617940231801740715
12236239 1 17561082501428651601
12516196 113 18201715150222801289
13167823 11 18408601452849466671
13402501 40 18408042927076324747
13533116 47 16950834809687825546
13740256 8 18410295830559156123
13862211 1 18342170059794901510
14341114 176 18409172112785759273
15196674 1 18410292497295113365
15788980 27 17749112183891468181
15961568 22 17240768436393543828
17492 89 18196091045758829750
17844677 252 18409173194616604861
18785283 64 18119806065202638864
19489759 90 17385722495858324539
200 152 18130784538586809889
20645477 70 18340769247996000950
21033648 29 17417511546002213753
21267235 1 18341620291702636630
21279426 13 18337107843888599245
221357 26 18410567380109350869
221490 88 18336832012731010955
23402539 116 18408599253683494254
23557571 272 17531241738534084757
23559900 14 18336538409167881721
239999 70 18411702059050795638
2871803 45 18335420119541836146
3004659 81 18187646865213429282
314194 84 18202277013570647807
335352 9 18339641144306328773
34934 24 18342730862849886406
350125 39 18410578426912805585
4073 2 18040722493015132259
4214541 1 18408322160153661069
465052 167 18201725033443865534
5104073 3 18341048536338109641
5283173 99 18188485757677382925
59755656 215 18411704249589605454
7495541 125 18410575131997506985
77779 3 18408604751536876167
9709674 26 18262520428704780091

> <PUBCHEM_SHAPE_MULTIPOLES>
412.01
12.82
2.26
0.66
5.36
0.17
0.01
-3.79
0.62
-0.55
-0.27
0.22
0.03
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.368

> <PUBCHEM_SHAPE_VOLUME>
210.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$