5272216
  -OEChem-06191301083D

 22 23  0     0  0  0  0  0  0999 V2000
   -2.4742    0.6617   -1.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    0.6584    1.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.1581   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -0.6762    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -0.4214   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    1.5477   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654   -2.0657    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -0.0966    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -1.8039   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935   -2.6244    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    2.1065   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    1.2860    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    0.3732   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    0.8964    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    2.2245   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -2.7264    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -2.2542   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -0.7187    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -3.7007    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    3.1828   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772    1.7216    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    1.4827    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5272216

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.48
14 0.51
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.06
5 0.09
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0050729800000001

> <PUBCHEM_MMFF94_ENERGY>
44.3906

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18409724037225686006
11471102 22 18189631465914859401
11578080 2 12830054507728881287
12202030 40 14563347619892424672
12423570 1 14093834834292648527
12491281 212 18340212998006672248
13140716 1 18409726300858158578
13172582 1 18409443661676239642
13380535 21 18264502830757441998
13380535 76 18337942502047535502
14614273 12 17902217137712525052
14817 1 16179812437621901003
15309172 13 18408327700144508265
15775835 57 18334859467000454812
16945 1 18338231562046994254
17357990 137 17273152184608769769
18219364 16 18334292063266161261
193761 8 18265327490169443598
20510252 161 17764868396018388344
21061003 4 17903371303057858651
21501502 16 18192992853692384140
228727 97 17774709953074225957
2334 1 18193271021459906822
23419403 2 15728904514494257030
23493267 7 17096087948758100420
23559900 14 18341624767697122892
2748010 2 18337390556048122998
353137 74 17903903805787658478
528886 8 18410565206586516304
63268167 104 18340758248172948237
77492 1 17702935938425683805
81228 2 17687467179669685546

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.19
2.47
0.99
0.27
1.22
0.1
-2.09
0.48
-0.69
0.02
0.89
-0.28
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
607.363

> <PUBCHEM_SHAPE_VOLUME>
149.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$