131752475
  -OEChem-03252309193D

 44 46  0     1  0  0  0  0  0999 V2000
    4.6308    0.3661   -0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -0.3568   -0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -0.8708    0.1690 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8729    0.8739    0.1756 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.2146    0.2791   -0.7054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2192   -0.2805   -0.6946 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7453    1.6450   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -1.6477   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    1.7876   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428   -1.7913   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628   -1.3795    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614    1.3753    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    1.7890    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -1.7800   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    1.7849   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -1.8062    1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178   -1.5786   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862    1.5977    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -1.6164    1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207    1.5832   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302   -1.0430    1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335    1.0692    1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    0.1374   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -0.1406   -1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    2.4572   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    1.8130    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -1.8124    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352   -2.4600   -0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749    1.8302    2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   -1.8219   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283    1.8348   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -1.8567    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -1.4996   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    1.5011    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -1.5297    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767    1.5129   -2.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950   -0.8444    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -2.0737    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776   -0.3591    2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994    0.8801    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    2.1026    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929    0.3883    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7977    1.0941   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944   -1.0957   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 43  1  0  0  0  0
  2  6  1  0  0  0  0
  2 44  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 12 18  2  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131752475

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
10 -0.14
11 0.1
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 0.37
22 0.37
29 0.15
3 -0.84
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.84
43 0.4
44 0.4
5 0.65
6 0.65
7 0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 cation
1 4 cation
6 10 11 14 16 17 19 rings
6 9 12 13 15 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
07DA621B00000001

> <PUBCHEM_MMFF94_ENERGY>
103.5239

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343017809288059927
104564 63 18340778125350120412
10759866 29 18113902658924438662
10863032 1 18040715908729832394
10948715 1 18411145739798671093
11132069 177 18341325578950833002
12011746 2 18410573998036353638
12403814 3 18040714727687873909
12553582 1 18412267211589210240
13140716 1 18410575123317791544
14251745 187 18266174109616549096
144361 1 18410856598294502066
15196674 1 18338517546459725998
15775835 57 18334584516300508876
15881359 60 18193253235868452308
16945 1 18410575050303340560
17492 54 18333733528438757365
20691752 17 17749936877942419423
20905425 154 17979920732723389311
2334 1 18193838377643578875
23419403 2 17119105327063871392
23557571 272 17489866050681427155
23559900 14 18127412478628665152
238 59 17977065090730952805
2748010 2 18050568748363939866
7064713 232 18129095632686431673

> <PUBCHEM_SHAPE_MULTIPOLES>
431.05
6.2
2.62
1.44
0.02
0.01
0.19
-0.02
-0.35
0.01
0.13
0
0
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.926

> <PUBCHEM_SHAPE_VOLUME>
236.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$