95832
  -OEChem-05201303153D

 27 29  0     0  0  0  0  0  0999 V2000
   -4.1844   -0.5278   -1.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -0.7930    0.8093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    1.3872    0.8082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -1.9106   -0.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    1.4354   -0.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -0.5476    1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    0.0858    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -0.1405    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070   -0.6015   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688   -1.9958    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691    1.2039    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907   -1.1145    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    0.0712   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    1.9929    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    1.5813   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157   -0.7372   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    0.6108   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    0.2228    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -1.4611    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286   -2.8939    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    1.9098    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    1.9707    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -2.1672    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419    3.0631    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    2.6309   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -1.4929   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    0.9047   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95832

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
9
8
5
10
7
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.04
11 -0.15
12 -0.15
13 0.87
14 0.44
15 -0.15
16 -0.15
17 -0.15
2 0.05
20 0.15
21 0.4
22 0.15
23 0.15
24 0.06
25 0.15
26 0.15
27 0.15
3 -0.53
4 -0.57
5 -0.66
6 0.4
7 -0.07
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001765800000001

> <PUBCHEM_MMFF94_ENERGY>
41.225

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17894342285131851549
10618630 7 11455891360344168808
12173636 292 18410289224640862399
12363563 72 15626227892623562690
12382932 28 8070023384876099840
13764800 53 17313115192976862344
14250199 8 18336271240263049436
14289901 80 14923947829698441249
15775835 57 17967817128393915020
16752209 62 18271231751688155659
16945 1 18341045302270024259
1813 80 13326578479500836256
18186145 218 18334571326255528245
19862831 5 18410855451707155712
19868273 293 18411419509825475482
200 152 16415765219387203086
20645476 183 18333726909968565683
20671657 53 16056881316972227282
20871999 31 18343867735728257253
21524375 3 18114177497612486578
22646028 28 13254802334675076620
22802520 49 18130227159047761746
231179 274 16950279603170087068
23402539 116 18272365330896517548
23402655 69 18408048411881170828
23557571 272 17984406697267647386
23559900 14 18059853936105437834
25 1 17894639119465286050
2637199 183 18262247611875476066
2748010 2 17836908363742746075
2838139 119 16517060983897510965
3082319 5 18341898493586979646
4028521 119 18259702315413778396
474 4 17458632271690529524
5161694 15 18130514050268330940
5262128 65 17988658414406766284
74978 22 18409451397123355770
7832392 63 18335144185125983692
93112 12 18412268354514208438
9709674 26 18272940422822822198
9981440 41 17683523206361300616

> <PUBCHEM_SHAPE_MULTIPOLES>
324.06
7.76
1.94
1.11
1.79
0.11
0.06
1.62
-3.56
-0.51
0.06
0.16
-0.05
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.451

> <PUBCHEM_SHAPE_VOLUME>
172.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$