7103
  -OEChem-10201909293D

 23 24  0     0  0  0  0  0  0999 V2000
    4.4989   -0.0001    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -0.0003    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   -0.9730   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    0.9732    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    0.7155   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -0.7159    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406   -0.9731   -0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    0.9732    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    0.7159   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -0.7156    0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -1.7389   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    1.7389    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    1.2789   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679   -1.2793    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -1.7367   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    1.7338    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334    1.2733   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340   -1.2728    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    0.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141   -0.7414   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7103

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.45
4 -0.15
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 donor
6 2 4 5 8 9 10 rings
6 3 6 7 11 12 13 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>
2

> <PUBCHEM_CONFORMER_ID>
00001BBF00000001

> <PUBCHEM_MMFF94_ENERGY>
40.3188

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17989208144371183564
10465860 250 18187638090326121056
10608611 8 18335414677554963341
11471102 20 18060136540014955716
12236239 1 16200152092854971207
124424 183 18334569127469545682
12500047 106 17821721732682338683
12932764 1 18408878551175134611
13581323 91 17167858673118659539
14144814 61 16487257659858048711
14993402 34 16630522933988193212
15219456 202 18409448085286845517
15279307 12 16128655241057191471
15309172 13 17917996083180600239
15653759 3 18186519920901397256
15775835 57 15770063821493400467
16945 1 17989488524173412230
17844478 74 18410579478652246413
18175812 5 18335420205066668341
18186145 218 18337678516103554151
190213 19 16200433571936751693
19026448 4 18040154020129023364
19026448 5 14764628612340524422
19049666 15 18191866721546123103
19422 9 16056881338093473413
200 152 17561357388173365711
20201158 50 18411983546205201555
20279233 1 18408324380282559359
20645464 45 18334858320745164739
20645477 70 18058445413484805239
21639500 275 17702932764060113672
23402539 116 17748818627203552159
23402655 69 17775281621532014413
23557571 272 17967534549499995805
23559900 14 17968373443039777258
474 4 16485543620373388264
57812782 119 18334855017451096887
69090 78 18412258467642353047
77492 1 16272209686787391111

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
7.02
1.07
1.07
1.12
0
0
0
0
0.29
0
-0.6
0
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.284

> <PUBCHEM_SHAPE_VOLUME>
143.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$