3017965
  -OEChem-05042419573D

 32 33  0     1  0  0  0  0  0999 V2000
    1.4811   -1.8547   -0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    1.3523   -0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    0.5654   -0.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    0.9345    0.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9239    0.7667   -0.5541 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2622    2.1029   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    0.3143    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -1.0540   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    1.1178    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    0.5532   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -1.6186   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -0.8151   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355   -1.4366   -0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354   -2.4478    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    1.5197    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    0.9663    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158    0.2542   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    2.4564   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    2.8920    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599    0.8621   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679   -0.4273    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    2.1846    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443   -2.6864   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236   -2.4046   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -1.5981    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -0.8050   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -3.1281    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179   -1.6811    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -3.0222    1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    0.5559    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811    2.1395    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    2.0291    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3017965

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
19
22
20
23
5
17
11
16
4
21
14
10
7
8
18
12
9
15
6
1
13
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 0.08
11 -0.15
12 -0.14
13 0.14
14 0.28
15 0.28
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.36
20 0.36
21 0.36
22 0.15
23 0.15
3 -0.88
4 -0.07
5 0.06
6 -0.2
7 -0.03
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002E0CED00000002

> <PUBCHEM_MMFF94_ENERGY>
60.0056

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412252935513362234
108231 29 17472700703225044699
10967382 1 18267021665435343420
10980938 120 18337956679597202064
12346645 44 18412546543450651409
12491281 212 18411987965969142417
12644460 14 18190191091431692481
13140716 1 18340202969358379915
13380535 21 18412271609962255679
13380535 76 18410292518854592775
14325111 11 18340206400858011508
14614273 12 18188755258369246357
14897335 6 18413105035528771341
15279307 12 18412263934755607355
15536298 74 18271805688310624230
15775835 57 18411424994277263748
16945 1 18196925785083489367
18186145 218 18341334469818492108
19021347 11 18334850645470061482
201361 129 18408608054097675544
20510252 161 17979919637406190345
21501502 16 18411975837113510015
21524375 3 18338234976419348676
2334 1 18412257342160214583
23402539 116 18127963307487200844
23463225 33 18335413565453345464
23552423 10 18336257977208743543
23559900 14 18131072658775141944
23598291 2 18268703918452824031
25147074 1 18341883066228262135
2748010 2 18411980235117732407
276578 36 18340779151699871136
305870 269 18334293158567152774
353137 74 18267296715409887807
43471831 8 18334848459326589234
528862 383 18263362503738914986
53812653 166 18343021081868607688
57177213 63 18333731359469736158
7364860 26 18269838618863811174
81228 2 17615965955721421440

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
5.98
2.45
0.88
0.03
0.78
0.16
-2.04
0
-0.29
0.39
0.17
0.12
-1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.569

> <PUBCHEM_SHAPE_VOLUME>
168.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$