10944069
  -OEChem-06052503043D

 42 44  0     1  0  0  0  0  0999 V2000
    0.4969   -2.4913   -0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807   -0.2357    0.6553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0206    0.9194    0.4293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4006   -0.4645   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -0.1456   -0.1139 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8613    1.2598    0.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5841    1.9580   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.3898   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -1.3814    0.0418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3528   -0.7218   -1.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401   -1.1684    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    1.3604   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -1.1482   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.5437    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275    0.1807   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -1.8550    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -0.5529    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974    1.3435    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -0.1415   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228    2.8416   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    1.6846   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    2.8276   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    3.2233    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -0.4761   -1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -0.2069   -2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -1.7932   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -2.2506    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -0.9864    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977   -0.8274    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    2.2955   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    1.4021   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2379   -1.1860   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -1.9731   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    1.4857    2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    0.8688    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687    2.5546    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106    0.2958   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    0.1820    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -2.0862    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -2.7969    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -1.1488    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -2.6927   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10944069

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.09
11 0.09
17 0.1
18 0.1
2 -0.19
3 -0.19
4 -0.19
42 0.4
5 0.09
7 0.09
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 4 10 11 hydrophobe
6 5 6 9 12 13 15 rings
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
00A6FE4500000001

> <PUBCHEM_MMFF94_ENERGY>
67.5587

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18193846057045117165
11578080 2 17631145598918186881
12423570 1 11531923658931409480
12524768 44 17978795601446491253
13140716 1 18267020566108436256
13172582 1 18048586316109376377
13299463 15 18409732841682081813
14251711 518 18192713336735730071
144361 1 18267589017835764272
15001771 113 17910126719704864912
15490181 8 17475227380718463185
15775835 57 18129952285303948477
161256 15 18413386557439002801
16945 1 18128257989578192364
18981168 100 12180975169490444901
20511035 2 18123165940644760461
20645476 183 17031650936536296711
20645477 70 18339079406288435439
21501502 16 18263360291878451041
22344851 341 18264491693875582120
22721475 48 18410583893778166121
22802520 49 18336828572214585805
2334 1 18410572877071130709
23419403 2 16386409250910074402
23552423 10 18260272906024374221
23559900 14 17620185439680285962
2748010 2 18410846664151548061
3060560 45 18272087248959970807
34934 24 18337391517841417125
353137 74 18334297565193068524
5084963 1 18270967958696462489
528886 8 18336552706322537464
81228 2 17547281207890640331

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.3
2.49
1.24
1.36
0.18
-0.21
-1.05
0.43
-0.41
-0.03
-0.08
-0.12
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.253

> <PUBCHEM_SHAPE_VOLUME>
184.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$