46829228
  -OEChem-04192415503D

 23 24  0     0  0  0  0  0  0999 V2000
   -3.5016    0.6958   -0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -2.1167   -0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314   -0.1776    0.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -0.2459   -0.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    0.9914    0.4350 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    1.3122    0.4014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -0.8500    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237    1.2156   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -0.6923    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    1.3029   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885   -0.9247   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -0.7601   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    0.2494   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154   -0.3678    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -1.9079    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.6136   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    1.7966    0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1885   -1.2054   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0613   -1.1159    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    2.3512   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    0.8156   -1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.7548   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005    0.2595   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  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
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46829228

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 0.28
11 0.64
12 -0.3
13 0.08
2 -0.57
22 0.15
23 0.15
3 -0.66
4 0.56
5 -0.42
6 -0.23
7 0.3
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02CA8EAC00000001

> <PUBCHEM_MMFF94_ENERGY>
31.2286

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408882906261572709
11132069 177 18334292084967857501
12897270 3 18340485578026854989
12932764 1 18408327674311543858
13380535 76 18335419028441119747
14325111 11 18411418414471547908
15219456 202 18337676317254449827
15775835 57 18272370892646907950
16945 1 18269554935999285339
17844478 74 18335993046440529153
17846911 113 18408878538422101633
18175812 5 18408325496910564591
18186145 218 18060427906179919384
200 152 17775279452552028253
20201158 50 18410856525538520569
20645477 70 18130507418417177343
21028194 46 18408042896641846772
21501502 16 18192147101390660331
23402539 116 18336252505298803551
23402655 69 18201997694546284869
2748010 2 18411140242419698508
3248919 1 16702308940027286982
57812782 119 18408321085921090178
6333449 129 18407758136368576031
7364860 26 18119806911121103915
81228 2 17694206073514947586

> <PUBCHEM_SHAPE_MULTIPOLES>
235.87
5.99
1.58
0.77
0.92
0.17
-0.01
-1.13
0.04
-0.19
0.14
-0.15
0
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
488.95

> <PUBCHEM_SHAPE_VOLUME>
134.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$