80946
  -OEChem-04272400073D

 26 27  0     0  0  0  0  0  0999 V2000
   -2.9962   -2.6619    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    0.2177    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604   -0.8228   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269    0.0576    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    1.1837   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639    0.2530    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -1.2309    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    2.4721   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    1.5403    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    0.9883   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    2.6477   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698   -1.4065    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -0.2990   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -0.7777   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -2.1614   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   -2.1289    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    3.3522   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    1.7789    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    1.8394   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765    3.6505   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -1.7555   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914   -0.4300   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511   -2.6981    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -2.0920   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -2.7111   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -3.3109    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  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
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80946

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.57
15 0.06
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.37
22 0.15
26 0.45
3 -0.55
6 0.12
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 donor
6 4 5 6 8 9 11 rings
6 4 5 7 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00013C3200000001

> <PUBCHEM_MMFF94_ENERGY>
50.0165

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339927000567107518
10967382 1 17906172111107602817
11132069 177 18338792325898978808
11680986 33 18340477988967654385
12032990 46 18410296891041447419
12553582 1 18410577309604454918
13140716 1 18412549825048246017
14115302 16 18187091619766439421
14790565 3 18051139090231521025
14911166 2 18336536132666195749
15001771 113 18338520845190073945
15375462 189 18186520986026958754
15442244 35 18340210777735335969
16945 1 18338517439296845317
17804303 29 18270685259875365136
17990270 104 18192708071321986193
19591789 44 17403746544985630609
20510252 161 18055631716174564040
20645477 70 17831566944966835519
20871998 184 18201718405744481022
20871998 22 18411418457400095994
21029758 11 18342447119888279021
21267235 1 18410022030409597426
21296965 67 18410573993910223337
21501502 16 18266748054891989301
221490 88 18118970440834128083
22213442 358 18411136978065101408
2334 1 18266741470554000789
23402539 116 18199456676425492717
23463225 33 18410858758837157556
23552423 10 18119533382160496613
23557571 272 18129669587000056380
23559900 14 18340480051026378794
2748010 2 18338790229886561357
34934 24 18409439276356361794
427121 178 15908585643990791241
54173680 148 18338517443391073243
5493415 88 18339640139294563137
5902787 121 18335977653299027714
7364860 26 18124875917496775608
81228 2 18194977252889501856
8809292 202 18335987484379058298
9709674 26 18126848192713308358

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
5.92
2.87
0.6
3.91
0.34
0
-3.83
0
-0.57
0
-0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.498

> <PUBCHEM_SHAPE_VOLUME>
159.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$