5771498
  -OEChem-05042403073D

 44 47  0     1  0  0  0  0  0999 V2000
    4.6260   -2.8873   -1.0097 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -2.1170    1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241    1.7761   -1.0638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    3.6439   -0.9613 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682    3.8792   -0.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802   -1.0442   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.0066   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -2.1065    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999   -0.1708    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526    0.3536    0.7560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8061    0.5204   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488   -1.5021    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271    1.7631    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037   -0.3683    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717   -1.7162   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    2.3732   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.5213    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    2.7631    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629   -0.6173    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3946   -1.2182   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    2.7595    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185   -1.4181    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -2.0191   -1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -2.1191   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    0.8313   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117   -0.4416   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640   -2.6981   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -2.7977    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    0.3423    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576   -1.1047    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    0.1404    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694    0.3796    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7371   -0.9801   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6562   -2.2215   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4419   -2.4665   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    4.3522   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    4.6519   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -0.1053    1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -1.1494   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    2.0925    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    3.7598    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    2.4613    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206   -1.5015    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -2.5611   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5771498

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.19
10 0.42
11 0.03
12 0.49
13 -0.12
16 0.49
17 -0.14
18 -0.04
19 -0.15
2 -0.57
20 -0.15
21 0.14
22 -0.15
23 -0.15
24 0.19
3 -0.62
36 0.4
37 0.4
38 0.15
39 0.15
4 -0.45
43 0.15
44 0.15
5 -0.5
7 0.14
8 0.06
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 4 donor
1 5 donor
3 3 4 16 cation
3 6 14 15 hydrophobe
5 4 5 13 16 18 rings
6 17 19 20 22 23 24 rings
6 3 9 10 11 13 16 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
34

> <PUBCHEM_CONFORMER_ID>
005810EA00000001

> <PUBCHEM_MMFF94_ENERGY>
80.7382

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18116156747507741696
1100329 8 18195810670077573193
11582403 64 15749142147285201808
11680986 33 18190462864488887251
12363563 72 18410578353139005319
12403259 226 18269266872954524014
12422481 6 18124284303459155352
12553582 1 18335138644428456483
12633257 1 17535160552451876361
12714826 92 17968665904194561047
12788726 201 18117285748539311994
12839892 36 17547842409818973315
13140716 1 18264192639434906737
133893 2 18123495987485587161
13533116 47 18129098000089247523
13681431 1 18340502152284577216
14790565 3 17762623884633511116
14955137 171 18192738690692498435
15475509 8 18198063578313716765
15848702 151 18342734144073356499
16752209 62 17896035455724154603
16945 1 18201715167518591449
17357779 13 18341600473995422423
17492 89 18197217156214216927
17818456 19 17774740670822934225
1813 80 18341344309535494951
19591789 44 17259623643275215705
20600515 1 18129957710027361602
20645477 70 18265881635735073607
20691752 17 17530956995403739929
20905425 154 18335127722558724456
21304303 282 17107590910664447676
22182313 1 18116131394579401077
23419403 2 18117249589003561860
23557571 272 17983577408171271614
23559900 14 18265608973434888993
2748010 2 18189875604873215125
352729 6 17183330726062170843
5845 1 13217084206653996964
7364860 26 18267866275107156385
81228 2 18195542388944113418
84936 31 18058730358905548468
90525 40 17254272843968197937
9709674 26 18191299593070044963
9981440 41 17619906605675283913

> <PUBCHEM_SHAPE_MULTIPOLES>
465.82
7.31
4.14
1.31
4.26
3.28
-0.09
-6.16
0.24
-3.93
0.79
-0.08
-0.17
1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1030.585

> <PUBCHEM_SHAPE_VOLUME>
253.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$