6454
  -OEChem-04232408303D

 31 32  0     1  0  0  0  0  0999 V2000
   -0.7414   -1.7060    1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458    1.2173   -1.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334   -1.7510    0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -1.6585    0.7771 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -0.1978   -0.9011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    0.2098    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    0.3569   -0.3819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8272   -0.8002   -1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    1.2887    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006   -1.0723   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334    0.2785    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -1.1434    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9901    0.4524   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653   -0.4993    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0876    2.6567    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -1.2273   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    3.5956    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697    1.2915   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -1.7194   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.5315   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    1.1912    1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3188    1.1644    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -2.1448   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618   -0.5648   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    0.8359    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391   -0.6554    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -2.4879    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    0.0496   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080    2.9491    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    4.5862    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    3.3962    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6454

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.14
11 -0.29
12 0.57
13 0.57
14 -0.29
15 -0.29
16 0.69
17 -0.3
2 -0.57
25 0.15
26 0.15
27 0.37
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.49
5 -0.49
6 0.12
7 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
5 7 8 10 11 14 rings
6 4 5 6 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000193600000001

> <PUBCHEM_MMFF94_ENERGY>
50.2948

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18190439624189415796
12423570 1 15607158843108546413
13132413 78 18342177734838357345
13464514 151 18268720591410683793
14142880 1 17756705235452846380
14617773 55 18120109298762466428
14761567 1 17974037172914557556
14817 1 12295695949269146204
15852999 172 17539386035998725239
16945 1 18268136729202917261
20361792 2 18200865214955026263
21296965 67 18341890749354789088
21524375 3 17338993470584754321
22112679 90 18128276517930054833
23402539 116 18265048046902174454
23419403 2 18119776245429014188
2748010 2 18125975248741128593
3250762 1 17976262665937854763
3286 77 18335708294868255051
474 4 17981320411231484321
528886 8 17313944100242965895
6992083 37 17917441873828238401
7364860 26 18269829994421482249
74978 22 18271517689452482543
81228 2 17984712112175833416

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
4.31
2.78
1.38
1.91
2.64
0.32
-2.42
0.48
-2.36
-0.74
0.11
-0.06
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.204

> <PUBCHEM_SHAPE_VOLUME>
176.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$