323964
  -OEChem-03252303323D

 42 44  0     1  0  0  0  0  0999 V2000
    0.6812    0.8309   -0.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -0.0310    0.0848 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4624   -1.4777   -0.1350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5608   -0.2002   -0.2574 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9522    0.9619   -0.0831 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1977    0.5468    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5864   -2.3126    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -1.5722    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -1.5543    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.2717    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278   -0.3813   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047    0.9228    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -1.9164   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    2.0891   -0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864    2.2429   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    0.5798   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -0.3006   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -0.2126    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    1.2893    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -2.3689    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -3.3428    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787   -2.5164    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -1.5627    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -2.1288   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   -1.4276    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    2.3474    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    0.9584    2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.3112    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907   -0.5873   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020    1.0559    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -2.9043   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -2.0057   -2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -1.2213   -2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    3.0234   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    2.2591   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    1.8631   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    2.1507   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    3.0289   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    2.5957   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469    0.3932   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6193    1.4055    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -0.3052    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 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 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  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
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
323964

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
15
14
10
12
4
11
13
7
8
16
6
17
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 12 15 16 hydrophobe
5 2 3 4 7 9 rings
8 1 2 3 5 6 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0004F17C00000001

> <PUBCHEM_MMFF94_ENERGY>
68.8544

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.369

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18272081665196290222
10863032 1 18187650253362266770
10948715 1 18334859445625812532
10967382 1 18408323272049102229
12423570 1 17335649855618672814
12491281 212 18040726895467224076
12654215 9 17832697972610305869
12808571 1 18114462369939755664
13024252 1 17101427477949308746
13132413 78 17904470810248119066
13380535 76 18411417310754825023
14181834 199 18265906756576593422
144361 1 18412831295492787818
15490181 7 17841704407392620618
15490181 8 18198640864087328145
15557651 10 17698457850571852682
15775835 57 18272088322601333669
16945 1 18335420136495033954
18186145 218 18269278975992801757
19868273 325 17616531095886623885
20511035 2 18341882009365691938
21501502 16 18411134766394665131
21524375 3 18413101775432140373
21947302 44 18410011000996540615
22094290 62 18334573538353713116
22344851 341 17835240052041512587
22802520 49 18341341088061817093
2334 1 18338516472944911115
23419403 2 15532145705780206817
23559900 14 18059302071668829088
238 59 18050254043668898733
241688 4 17118058218216133330
25 1 18271812289316525593
2748010 2 18268997655360581131
430814 3 18114455768517090392
5084963 1 18341044142823935377
5255222 1 17770220771304083874
528886 8 18334574637791221568
549884 4 17917989481826480665
63268167 104 18126285238089788611
7364860 26 18129095624196658487
81228 2 17693077978979627931
9999458 23 17821730498589257399

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.32
2.53
1.17
2.32
0.28
0.05
-2.01
-0.48
-0.22
-0.31
-0.33
0.05
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.827

> <PUBCHEM_SHAPE_VOLUME>
185.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$