598133
  -OEChem-12282221203D

 24 25  0     0  0  0  0  0  0999 V2000
   -3.9043   -0.0001   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    0.0002    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096    0.0000    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    0.0001   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    1.1693    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -1.1691   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    1.1693    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -1.1692   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    1.1591   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071   -1.1592    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.0003   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916    1.1072   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -1.1072    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    2.0949    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -2.0950   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    2.0841    0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621   -2.0850   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    2.0882   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -2.0882    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131   -0.7162   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142    0.9842   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940   -0.2673    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832    1.9820   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832   -1.9821    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
598133

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.62
10 -0.15
11 0.14
12 0.16
13 0.16
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
23 0.15
24 0.15
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 3 9 10 12 13 rings
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0009207500000001

> <PUBCHEM_MMFF94_ENERGY>
42.6766

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17418095403756211070
10608611 8 18410569591511151329
11401426 45 18273208703833715186
11471102 20 18343299258394603620
12032990 46 18342463625452469614
124424 183 18335697230604946778
12500047 106 18260823778824989463
12932764 1 17346869057403953125
13296908 3 18343305829599809438
13380535 76 18410573980914960871
14144814 61 18411700954563172937
14325111 11 18410573998036495944
15219456 202 18412262826458716767
15309172 13 17632863031315995063
15442244 35 18052258397267521066
15775835 57 17895192164759808075
16945 1 18413389838767350784
17844478 74 18335146401239216817
18175812 5 18410011073873899692
18186145 218 18339366249219495709
18522853 276 18343582936589518368
19026448 5 17167580488603790720
200 152 17774996899796995719
20201158 50 18412827971135346475
20279233 1 18411422803923012127
20528008 55 18410288125429882215
20645477 56 18188207603127045517
20645477 70 17987515918440272502
21267235 1 18410865373002670059
23402539 116 18187074066287886943
23402655 69 18271516495225039349
23463225 33 18408039606881553284
23559900 14 18266739091685808102
2748010 2 18411699906559543125
3312278 4 18412829062062184680
474 4 15865493850736955188
5104073 3 18410573980882865088
53812653 166 18411697677724756610
57812782 119 18410853273995089385
6333449 129 18408601461755451239
69090 78 18341889706263578039
8809292 202 18261679267311587155
9709674 26 18410580590896256567

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
7.26
1.44
0.67
1.47
0
0
0
0
-0.29
0
-0.01
0
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.557

> <PUBCHEM_SHAPE_VOLUME>
142.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$