46829232
  -OEChem-04192413473D

 25 26  0     0  0  0  0  0  0999 V2000
    0.2598   -2.0756    0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243   -0.1347   -0.2978 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   -0.2448    0.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    0.9638   -0.4820 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9798    1.2597   -0.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735    0.6645    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069   -0.7736   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164    1.3523    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -0.8135   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1111    1.2588    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -0.8949    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -0.7697    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    0.2075    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    1.2198   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657    0.6744    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -1.3575    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184   -1.2334   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    2.4036    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    0.8775    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -1.8513   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -0.3036   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    1.8495   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    1.6625    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285   -1.7477    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    0.2012    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46829232

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
9
6
13
3
4
15
8
16
10
11
1
12
14
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.3
11 0.64
12 -0.3
13 0.08
2 -0.66
24 0.15
25 0.15
3 0.56
4 -0.42
5 -0.23
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 3 4 5 12 13 rings
6 2 6 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>
02CA8EB000000002

> <PUBCHEM_MMFF94_ENERGY>
24.4245

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17749390360138084412
11132069 177 18341889688561313505
12346645 44 18412262817874167467
12932764 1 16877936127076066418
14144814 61 18408319982251664680
14325111 11 18409730659754065440
15669948 3 18060129985652327775
15775835 57 18342179946698795137
16945 1 18263926536045252295
18186145 218 18408602552450284780
19422 9 18342739611149869543
20279233 1 15502090856140617408
20711983 171 18131635564691895253
21028194 46 18334295366106372964
23236772 104 18412263926508427979
23402539 116 18200865257999508430
23463225 33 18336262349527382514
23557571 272 16701443710328229810
2748010 2 14013937516279775230
57096353 35 18340764944116562591
57812782 119 15647049373977352341
7364860 26 18056762018201442694

> <PUBCHEM_SHAPE_MULTIPOLES>
241.74
6.15
1.57
0.8
1.14
0.15
0.02
-1.13
-0.16
-0.24
-0.14
-0.16
0.01
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
498.617

> <PUBCHEM_SHAPE_VOLUME>
137.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$