10623
  -OEChem-04182417073D

 20 20  0     0  0  0  0  0  0999 V2000
   -1.4583   -1.1784   -0.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -2.3815   -0.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    2.3894    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    1.0450   -0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    0.0212   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876   -0.0097    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    1.2951    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    1.1992    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -1.1385   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.0706   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -0.2144    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -1.0980    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    2.1139    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153    0.7316    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -0.8343    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832   -0.7202   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183   -1.5119    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -0.7439    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074   -1.8612   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009   -3.0228   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10623

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
1
3
4
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.15
10 0.49
11 0.14
12 0.06
13 0.15
2 -0.53
20 0.45
3 -0.57
4 -0.57
5 0.03
6 -0.06
7 0.54
8 -0.14
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
6 1 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
19

> <PUBCHEM_CONFORMER_ID>
0000297F00000005

> <PUBCHEM_MMFF94_ENERGY>
24.8352

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334289859847536490
10219947 1 18410857663736574035
11471102 20 18410288117072121277
12032990 46 18411143502263212611
12423570 1 12650998446218370189
14325111 11 18409730651259212821
14993402 34 18412266172248848525
16945 1 18413107268816650725
193761 8 17690844458435692109
20201158 50 18335981978600106931
20645476 183 17823997803435471646
21040471 1 18339922714004447522
23402655 69 18268412557390014733
23463225 33 18336263448975843266
23552423 10 18191592942982209686
241688 4 17761781662856889643
2748010 2 18411134693237549572
5084963 1 18129944464469150330
528886 8 18411979199708665675
53812653 166 18198338644614068608
53812654 25 18271514368878312054
66348 1 18266741474701210072

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.33
2.01
0.63
1.21
0.14
-0.02
-0.59
-0.19
-0.47
0.03
-0.1
-0.01
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.528

> <PUBCHEM_SHAPE_VOLUME>
125.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$