65050
  -OEChem-04252408143D

 29 30  0     1  0  0  0  0  0999 V2000
   -2.7154   -3.0097    0.3660 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -0.1824   -0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    1.6064    0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468   -2.8641   -0.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    2.7985   -0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298    0.5880   -0.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    1.2898   -0.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608   -0.2084    0.2005 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    0.5721    0.7396 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6597    1.0831    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638    0.8958   -0.3166 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8145   -0.5436   -0.2681 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5690   -1.8948    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412   -0.7245   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3936    1.6217   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -1.0759    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132    0.0480    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.2368    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    0.4672    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    2.1261    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    1.7905   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -0.6228   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -1.8886    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4516   -2.1989    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    2.3230    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -1.4843    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -3.7166   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   -1.1505    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1400    0.5444    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65050

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.09
11 0.58
12 0.28
13 0.28
14 -0.04
15 0.84
16 0.1
17 0.49
2 -0.56
25 0.4
26 0.15
27 0.4
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.47
7 -0.66
8 -0.85
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 8 donor
5 2 9 10 11 12 rings
6 6 7 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0000FE1A00000001

> <PUBCHEM_MMFF94_ENERGY>
48.2263

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.875

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18130779113874498617
10608611 8 18339636750692363264
10616163 171 18338237192522733658
10618630 7 18334295374743838759
10967382 1 18410292523218047335
12382932 28 18338234972034963979
12500047 106 18336259050844877725
12553582 1 17975429215092548219
12932764 1 17632282484892130748
13140716 1 18195241350217718345
14178342 30 18338510971044481891
14223421 5 18412260644842359106
14251705 54 18120097444463481619
15219456 202 18341888559137973248
15375462 6 18411698785800127028
16945 1 18409451388111616389
17804303 29 18195252122132736182
17834074 16 18411702075576231722
19049666 15 18198054785872336800
19107657 46 18337953510011921663
19784866 170 18339641260518677112
20510252 161 18341048519628271009
20645477 70 18201999906628489895
20871998 184 18270400623818744015
21501502 16 18341611464985654584
23184049 29 18409163286079690634
23402539 116 18115015441763749960
23557571 272 18269845357318936060
23559900 14 18410851045408359092
2748010 2 18340208587017477279
3312278 4 18338801229155160819
34934 24 18337385041278446735
69090 78 18342451552389233751
7364860 26 18341894057075790398
81228 2 18261115158096849329
8809292 202 18408888425373740858
9709674 26 18411982429577339478

> <PUBCHEM_SHAPE_MULTIPOLES>
323.37
6.62
3.06
0.81
0.77
1.36
0.06
1.28
0.78
0.9
-0.19
-0.3
0.09
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.789

> <PUBCHEM_SHAPE_VOLUME>
193

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$