6434217
  -OEChem-04242411133D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.3064    2.3276   -0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308   -1.1475   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    0.1285    0.1449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9357   -0.7237    0.4550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8570    0.1219    1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -0.4788    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    0.6491   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    1.2142   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -1.2974   -1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -2.4778    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    0.2998   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    1.2485   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.6926   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    0.9551    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -0.0784   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    0.4302    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -0.6034   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   -0.3492    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414   -0.9112    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -1.4299    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162   -0.4965    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    1.1295    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    0.2057    2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -1.4138    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -0.3937   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -2.0976   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -1.5575   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -2.7014   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -3.3037    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568   -2.4960    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    0.3523   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668   -0.5273   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    1.2295    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    2.2472   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    1.5609    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -0.2830   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317    0.6367    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -1.2079   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -1.1127    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563   -1.8606   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917   -0.2065   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6434217

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
12 -0.18
13 0.03
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 0.14
3 0.06
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 0.14
7 -0.12
8 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 2 9 10 hydrophobe
6 13 14 15 16 17 18 rings
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00622DA900000002

> <PUBCHEM_MMFF94_ENERGY>
78.5341

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15195285352419966894
11315181 36 17632857534232336850
11370993 70 17132116831528906102
12173636 292 15574709222910588639
12236239 1 16950566562825400300
12251169 10 17132116853325170820
12346177 29 18411974767286585607
12507557 5 17346590903069861536
12592029 89 18410860923891461155
12633257 1 17917718997939787816
128620 24 10231755591428709232
12916754 54 18340205313988250784
13024252 1 17167581609701089777
13224815 77 18341620360184554740
13296908 3 18334858359273412704
13533116 47 16343428306103477142
14004511 7 18272093785625498658
14115302 16 17095249141439385332
14289901 80 18409165545791599080
14386348 63 18271808999767020926
15788980 27 18186804669381620158
16752209 62 17895465956166977377
16945 1 18335427867910913877
17349148 13 16559023874956796708
17804303 29 18409169926030395992
18186145 218 15430037690709876084
19141452 34 18273496797260278543
19862831 5 16660359303242187876
200 152 16630518544615999757
20279233 1 18272936003295887852
21623110 236 11167067290921796730
22646028 28 18261391204182052722
2306618 200 18201722834109230657
23402539 116 18272363162354914157
23402655 69 13262670431546831574
23419403 2 15838420593153256311
23559900 14 18410005576854272576
26918003 58 17346877853723809266
27216 239 12679191517576423475
4340502 62 17274282564820733675
465052 167 17533242940381476379
474 4 14260767565095388314
5104073 3 18202282550041903802
559249 180 17750788844882472562
69090 78 18131628980749487383
74978 22 17168150095329499852
9709674 26 18116433837385711344

> <PUBCHEM_SHAPE_MULTIPOLES>
385.14
9.21
1.69
1.46
10.37
0.3
-0.24
1.98
-0.7
-1.3
0.29
-0.46
0.12
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
839.659

> <PUBCHEM_SHAPE_VOLUME>
218.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$