528364
  -OEChem-12282221343D

 29 30  0     1  0  0  0  0  0999 V2000
    1.9105    2.2311   -0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    0.1843    0.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807   -0.7904    0.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011   -0.1708   -0.9210 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6881   -1.5744   -1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -0.7613    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    0.0758   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -2.5621   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -2.1875    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    1.4291    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    1.3252   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -0.9416    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    1.7831    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    1.5199   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    0.4397    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164    0.5117   -1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887   -1.9608   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -1.4983   -2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798   -0.6046    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -0.5562    1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -3.6149   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -2.9508    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688    2.1547   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   -1.9459    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    1.6769    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    1.1507    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    2.8266    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690    2.4867   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    0.5393    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
528364

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
17
21
24
13
25
2
29
5
31
11
32
14
30
18
8
4
1
28
12
19
9
10
20
6
15
7
23
27
16
22
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.57
11 -0.15
12 0.16
13 0.06
14 -0.15
15 0.16
2 -0.66
21 0.15
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.62
4 0.44
5 0.14
6 0.44
7 -0.14
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 acceptor
6 2 4 5 6 8 9 rings
6 3 7 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00080FEC00000003

> <PUBCHEM_MMFF94_ENERGY>
35.0199

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18343300370864940926
10922049 32 18338528554962098020
11578080 2 16517642548075811854
12251169 10 18335977584621580075
12382932 28 18115597079162022475
12423570 1 11302300559622512422
12696612 119 18336543815745353507
14648413 74 18338802182706530633
14817 1 11403326651504464566
15775835 57 18129657637783990368
16945 1 18187357783121422886
17841504 4 18193838145857990619
17990270 104 18338799987967900767
20559304 39 18268995293249920217
20711985 344 16687685147699719958
21130352 189 17978784614904304374
21501502 16 18412823565005160039
21524375 3 18200028598254235236
21731228 192 18269265932161215424
23388829 49 18122341548043438415
2748010 2 18261115106662438141
305870 269 18340477945996720016
31174 14 18337680698358423225
430814 3 18271237343593202122
68419 9 17700661173216340318
7364860 26 18342178812916891782
74978 22 18193282897192147259
81228 2 17405980138453761358

> <PUBCHEM_SHAPE_MULTIPOLES>
292.86
4.69
2.62
1.19
3.42
0.21
-0.07
-1.88
1.5
-2.06
-0.16
-0.47
0.15
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.732

> <PUBCHEM_SHAPE_VOLUME>
162.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$