46779887
  -OEChem-04202402183D

 29 29  0     1  0  0  0  0  0999 V2000
    2.1495    2.1396    0.2170 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575   -1.2586    0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    2.5766   -0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -1.1023   -2.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -1.7723    0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -0.7950   -0.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545    0.0942    0.4788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    0.2066   -0.7226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1033    1.4023   -0.6501 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2278    1.1444    0.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9078   -0.1920    0.0563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0730   -1.0920   -0.9590 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9387   -0.5225    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -0.3989    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393   -0.4303    1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    0.3731   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434    1.5929   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487    1.1901    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -0.1571   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -1.9507   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -0.6142    2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    0.2402    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225    0.3292    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    2.6984   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -2.0333   -2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -1.9624    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777   -1.2370    2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6168   -0.6050    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706    0.5235    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46779887

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 0.34
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.56
23 0.37
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
02C9CDEF00000003

> <PUBCHEM_MMFF94_ENERGY>
25.7433

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.794

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411420656666035509
10465860 71 14706928445195997947
11086676 242 18411426089588759672
11471102 22 18335703870513616873
12251169 10 18343301474460786339
12423570 1 14291709260513499772
124424 183 18114736054262399469
13571099 52 15195290823891609099
14817 1 10647875894330033477
15775835 57 17845384417129271017
16945 1 18341609304590620622
17357990 137 17632025254836884201
18186145 218 9943537331168762625
20645477 70 18188197793215869955
20653085 51 12534765219460303410
20671657 53 15864078641311002014
20871998 184 18127673955973063604
21524375 3 17477500058558513733
22112679 90 17843946264383227268
2748010 2 17841145550669542318
528862 383 18263357160873672528
549884 4 11314310593952263419
81228 2 17974864864963671789

> <PUBCHEM_SHAPE_MULTIPOLES>
267.09
5.18
1.92
1.46
2.3
1.15
0.32
-2.33
-2.87
-1.08
0.05
0.39
-0.56
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
534.609

> <PUBCHEM_SHAPE_VOLUME>
156

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$