5492874
  -OEChem-05082402553D

 42 46  0     1  0  0  0  0  0999 V2000
   -2.0610    0.5537   -1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296   -1.7655   -0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426   -0.0314   -0.4490 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3298    0.6748   -0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2488    1.1822    0.5168 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3102    0.0621    0.7737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9458    1.4935   -0.8996 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1595    0.4244   -1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -0.5844   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    1.6256    1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553   -1.2973    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -0.4540   -1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -1.5534    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    2.0420    1.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613    2.4860    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -0.6172   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524   -0.8271   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -2.6680    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -1.7088   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    3.7143   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320   -2.7516    0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707    2.0791    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    0.4021    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    2.0285   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951    1.3929   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475   -0.0377   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    2.4734    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    0.8506    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -1.2706    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046   -2.1494    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973   -1.5069   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -0.3792   -2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    2.8223    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    1.1963    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -1.8961   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166   -0.4853    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -0.7058   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -3.4645    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    4.0319   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293    4.4285    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -3.6257    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496   -0.9496   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 42  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  2  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5492874

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
11 0.14
12 0.27
13 -0.14
14 0.14
15 -0.28
16 0.08
17 0.27
18 -0.15
19 0.08
2 -0.53
20 -0.3
21 -0.15
3 -0.81
38 0.15
39 0.15
4 0.14
40 0.15
41 0.15
42 0.45
6 0.27
7 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 cation
5 1 4 7 9 16 rings
6 3 4 5 6 8 12 rings
6 4 5 6 9 11 13 rings
6 4 5 7 10 14 15 rings
6 9 13 16 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0053D08A00000001

> <PUBCHEM_MMFF94_ENERGY>
74.5442

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.763

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18409168779516753819
10863032 1 18125997166370462670
10948715 1 17903647284760874104
11578080 2 15871889739518609852
12423570 1 16957017208297969132
12788726 201 18337128824809088948
13027679 85 18266175222012909729
13134695 92 17914052264068452981
13140716 1 18189612933136602802
13681431 1 17767989870653477061
141345 1 7939242094664300280
144361 1 17313652759689387944
14817 1 11959174219245470761
15001771 113 18261400017233092758
16752209 62 18260821592591956687
16945 1 18336530634506559392
19765921 60 17767680555672860412
20510252 161 18410852170399504018
20600515 1 18198076956440673839
20645476 183 18122906417399068812
2334 1 18120079839381323003
23419403 2 17916849339776650521
23493267 7 17914327983836738952
23559900 14 18409441514941710252
2748010 2 18122603201355466769
427121 178 17268671653414445825
4340502 62 17907873807722192105
484985 159 15833728684479211774
576247 118 18055939798341447078
5845 1 17200271206437611664
6992083 37 17822859654566393084
7364860 26 17401211569298254827
81228 2 18270141061559325713

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
4.33
3.41
1.53
3.11
0.47
0
-1.14
-1.05
-3.49
0.93
0.41
0.36
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
938.219

> <PUBCHEM_SHAPE_VOLUME>
216.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$