9834234
  -OEChem-04252422363D

 27 29  0     1  0  0  0  0  0999 V2000
    1.1022   -0.4980   -0.3094 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.1339    1.1918    1.1478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -2.1296    0.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962    2.1914   -0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1129   -0.2981   -0.7187 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8747    0.5982   -0.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1762   -1.4296   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091    0.3602    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    1.6963    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -0.6616   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624    0.4141   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -1.9034    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    0.2210    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573   -1.0587    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443    1.3058   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -0.4991   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.9164   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -2.2431   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -1.8303    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -0.3755    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    0.9989   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    2.5926   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    1.9912    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    0.5912    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7950    1.4068   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -2.7885    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073   -1.2758    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9834234

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.59
10 0.1
11 -0.15
12 0.16
13 0.07
14 0.16
15 0.48
2 -0.9
24 0.36
25 0.15
26 0.15
27 0.15
3 -0.62
4 -0.56
6 0.25
7 0.25
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00960EFA00000001

> <PUBCHEM_MMFF94_ENERGY>
43.4249

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341050812702586576
10646746 165 18410855486193475152
11543360 7 16701725104096343805
122479 349 18412262826706734133
12251169 10 18261390113202070918
12500047 106 18409729560268895982
12654215 9 18202283593914115264
12932764 1 18059022794633705814
13134695 92 16845297120822705776
13922767 16 18343016649609830264
14144814 61 18335421283182743178
14178342 30 18187921828466000474
14325111 11 18410015433376539783
14897335 6 18409726227733035391
15219456 202 18343304785933227926
15775835 57 18187368692343603491
16945 1 18192439786031800335
1741750 31 18411702054480976115
18186145 218 18130801026818501211
19049666 15 18341621386333760562
20279233 1 18343023306534910510
20510252 161 18341337781432956195
20645477 56 18409452479481643901
20645477 70 17274549728338725558
21524375 3 18263926549415554855
22182937 141 18342749485817877113
22892500 29 17846770802634443856
23402539 116 18343010078025148020
23402655 69 18060417980268243196
23500284 214 18411423882323806969
23557571 272 18272379710325556023
23559900 14 18342460301532962942
25 1 18267585711006235021
2748010 2 18339936968848240743
2838139 119 13901059097926613714
495365 180 17846203419936825138
5104073 3 18409450284510659474
53812653 166 18410291389499499588
6049 1 18128279915354668030
6333449 129 18409729586381636607
69090 78 18343581876012320495
7364860 26 18267583498919385466
7832392 63 18409448068091126212
81228 2 18043253646508440963
84936 182 17908979912108683425
90316 7 17458610233659744876
9709674 26 18341055189332738479

> <PUBCHEM_SHAPE_MULTIPOLES>
288.77
7.2
2.09
0.79
0.86
0.08
0.03
-3.12
0.42
1.48
0.19
-0.44
-0.08
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.22

> <PUBCHEM_SHAPE_VOLUME>
156.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$