66475455
  -OEChem-06192423243D

 26 26  0     0  0  0  0  0  0999 V2000
   -2.4788   -2.2644    1.0813 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095   -1.3085    0.0065 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -2.2576   -1.0875 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -1.2651   -0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    1.0275   -0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424   -1.6827    0.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    1.0398   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    2.2436    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165   -0.1806    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -0.1723   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    2.2354    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    1.0232    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    3.5568    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -1.4762    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237   -0.0837   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796    0.3510   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -0.7862    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451   -1.1420   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5953    3.1639    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073    1.0387    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    1.9370   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    3.6540    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    3.6600   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    4.3990    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    0.9518   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528    0.9921    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  3  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66475455

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 1.16
15 0.57
16 0.26
17 0.36
18 0.15
19 0.15
2 -0.34
20 0.15
21 0.37
3 -0.34
4 -0.57
5 -0.55
6 -0.56
7 0.12
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03F655BF00000001

> <PUBCHEM_MMFF94_ENERGY>
36.4474

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339080380919067774
11046707 91 18411418397602928106
11680986 33 18269261521288519561
12500047 106 18194395589864077828
12553582 1 18336536196600400043
12757275 245 18337674122663149234
13140716 1 18412269440761633112
15042514 8 18337678507661566089
18927931 339 18412267199358267406
19141452 34 18131354137403163895
20510252 161 17983294820213267897
20645477 70 17759789735052224031
20871998 184 18201439155645349141
20871998 22 18267301113277473081
20871999 31 18261664901004619709
21267235 1 18409456885727868395
21339142 51 18337386050279679181
21650355 55 18411699846504386560
221490 88 18118408581638479914
22213442 358 18339641247385907180
2297311 6 18341907259852627446
2306618 200 18129947762940886544
23402539 116 18199740371900652693
23557571 272 18271252625261070716
23559900 14 18411973634222756624
2748010 2 18340755057018015773
3312278 4 18336827502783351904
335352 9 18410856543230456861
4214541 1 18338516323122092160
5104073 3 18341610391845127232
559249 180 18191017903186590522
573450 72 18116705224001143602
7364860 26 18052257594193578305
81228 2 18338811017470349305
8809292 202 18408887313098134280
9709674 26 18127693721476045446

> <PUBCHEM_SHAPE_MULTIPOLES>
312.2
7.95
3.15
0.68
11.25
1.55
0
-5.68
0.05
-2.29
0.01
-0.23
-0.2
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.805

> <PUBCHEM_SHAPE_VOLUME>
175.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
