10797632
  -OEChem-05062420103D

 27 27  0     1  0  0  0  0  0999 V2000
   -2.2426   -2.7497    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -0.0864   -1.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    2.6254    0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    0.5138    0.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406   -0.2474    0.4633 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -0.2289    0.7341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2777   -1.6439    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534   -1.7824   -0.2842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8484   -0.3863   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.1713   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016    1.8972    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639    2.4956   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -0.2357   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5161    0.2259    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -2.4171    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -1.7492    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -2.0677   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -0.1325   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630   -0.2689    0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -3.5958    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483   -0.3509    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    2.1222    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    2.2551   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    3.5839   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    0.4271    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8135    0.1086   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185   -1.2522   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10797632

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
14
11
13
9
15
3
4
8
12
5
6
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.57
11 0.57
12 0.06
13 0.3
2 -0.57
20 0.4
21 0.37
3 -0.57
4 -0.66
5 -0.73
6 0.36
8 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 donor
5 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00A4C24000000001

> <PUBCHEM_MMFF94_ENERGY>
28.1795

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17545041502746967471
100427 49 17905343066460632648
12138202 78 17835794575358691757
12138202 97 18269837523630917374
12423570 1 11709352949589929367
12716758 59 18198341762870874138
13024252 1 17821733840131829530
14817 1 13539377045033435229
15775835 57 18044378214706467828
16945 1 18410282610301646466
18534176 82 18201156559840403580
193761 8 18194679491428797457
19837323 101 18268156352887348305
20524608 308 18340772529234847030
20645477 70 17330821930432854599
20711985 344 18339631308921164339
20871998 184 18272656761428182918
21524375 3 17900264108920055664
23402539 116 18271230639038477141
23419403 2 17759487312939639228
23557571 272 18201167615503104356
23559900 14 18199461083673894018
23598294 1 18409163281863591802
241688 4 18265892647719724457
2748010 2 17977929500201486147
305870 269 17616817630582962936
53812653 8 18263637381872692739
7364860 26 17475796931973444931
81228 2 18339375126943335475

> <PUBCHEM_SHAPE_MULTIPOLES>
239.96
3.9
2.85
0.9
4.43
0.16
0.08
-0.72
0.61
-2.88
-0.24
0.15
0.03
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.265

> <PUBCHEM_SHAPE_VOLUME>
142.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$