69886903
  -OEChem-04192423373D

 28 29  0     0  0  0  0  0  0999 V2000
    1.6493    0.8126    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -3.6143   -0.2216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628    1.1336   -1.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743    0.4459    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -0.4592   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -0.0385    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -1.3957    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -2.2856   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -1.8219   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780    1.8086    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    0.0251   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   -1.8984    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    2.2722    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    1.3823   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    1.3593   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    2.2741    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919   -2.5243   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    2.5333    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8220   -0.6522   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830   -1.7854   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -1.3567    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -2.9536    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    3.3285    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    1.7439   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -4.0748   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    3.0858    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157    2.7060   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    1.7088    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69886903

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 0.66
16 0.06
17 0.15
18 0.15
19 0.15
2 -0.53
23 0.15
24 0.15
25 0.45
3 -0.57
6 0.08
7 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 donor
1 3 acceptor
6 4 5 10 11 13 14 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
042A63B700000001

> <PUBCHEM_MMFF94_ENERGY>
50.1209

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338517413336851796
10967382 1 17979632330001074051
11578080 2 13713706469107222652
11725454 13 16699737277367962768
12202030 40 14620213278980954245
12423570 1 18046893897294683497
13132413 78 17765149475794836500
13140716 1 18410013204520745523
13380536 305 18267309733271249446
14181834 199 18190459363789678774
14614273 12 18189042243720620693
14648413 74 18120376449907265537
15042514 8 17976822304693056346
15490181 8 18338233756822969779
16945 1 18122901203282014483
17134986 127 18408045091296821476
17990270 104 17978226054813855915
193761 8 18411134736187540811
19591789 44 17905613551133224979
20510252 161 18125163993875026776
20511035 2 18270386213971597586
20559304 39 18122909724597369497
20645476 183 18187935043937542740
21501502 16 18340201895669069289
21524375 3 18260266377885262872
22802520 49 18057065672699941230
2334 1 18339355370336678603
23402539 116 17983005945070456220
23419403 2 17099718484819047054
23552423 10 18195242226844278809
23557571 272 17695361647661964316
2748010 2 18410576205913547155
305870 269 18407758127610135148
3071541 12 18196093248379992776
3071541 158 17903639579362334589
350125 39 18410016515618504177
353137 74 18339928228552778921
53812653 8 18337669844532922129
7364860 26 18267866073280551712
81228 2 17763197125269401866

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
4.56
3.41
0.81
0.29
1.76
-0.14
-3.16
-0.27
-1.2
-0.09
-0.28
-0.16
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
678.938

> <PUBCHEM_SHAPE_VOLUME>
169.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$