71028542
  -OEChem-04252412043D

 39 39  0     1  0  0  0  0  0999 V2000
    4.4262   -0.1701   -1.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779   -0.4266    0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716    0.5349    0.1896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5150   -0.5900   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    1.9611   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -2.0274   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605    0.3332    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    3.0829    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    2.1646   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0257   -3.0730   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760   -2.1198    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607    0.1181    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997    0.3637   -1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -0.0662    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.1794   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025   -0.0358    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429   -0.2289   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    0.4908    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392   -0.5578   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -0.4072   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490    2.0849   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -2.2703   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    3.0043    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    4.0665    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299    3.0583    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    1.9043    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    3.2091   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962    1.5661   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -4.0835   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -3.0329   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -2.9054   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276   -3.1554    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -1.5291    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -1.7805    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    0.0932    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    0.5300   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -0.2322    2.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    0.2108   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3980   -0.3016   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 39  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71028542

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
16
20
18
17
26
22
4
25
15
24
11
9
3
21
5
19
8
7
14
6
10
13
12
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.09
17 0.63
2 -0.57
3 0.14
35 0.15
36 0.15
37 0.15
38 0.15
39 0.5
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
3 1 2 17 anion
3 5 8 9 hydrophobe
3 6 10 11 hydrophobe
4 3 4 5 6 hydrophobe
6 7 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
043BCF3E00000001

> <PUBCHEM_MMFF94_ENERGY>
43.5154

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17967526853161194386
11357001 24 18335426768177564803
11543360 7 18338245950667484100
12138202 97 18341610352689241469
12173636 292 18195238915071566197
12236239 1 17676770890326694757
12363563 72 18195525024560777175
12500047 106 18339917104523996908
12553582 1 18194128640387790383
12714826 92 18272661167943127219
13538477 17 18260543394564458009
13583140 156 17988910155662120394
13760787 19 18335703798063733406
14289901 80 18410290346144278400
15279307 12 18115020780070677443
15653759 3 18131349721854594978
15669948 3 18334571322081789353
15906896 17 18260833670593595211
16752209 62 18335125502244969439
16945 1 18340768143735621105
17539 30 18270104817042432679
18186145 218 14996290210676203330
18534176 82 18201436939458243237
19026448 4 18202562869978158224
19026448 5 18186520995323605748
20361792 2 18123471850249769087
20645476 183 18261671455272451717
20645477 56 18339362955011734792
20645477 70 16199585767532172060
20871999 31 18410567388572425125
21061003 4 16988570133829536402
21452121 199 18050279564042265263
22094290 60 18411985779835998406
22224240 67 18269846320563392097
23402539 116 18270106925660833061
23419403 2 17345174792006667625
23493267 7 18129945555438225384
23526113 38 17345472583295161798
23557571 272 18271802453894470768
23559900 14 18201154348538894458
23598288 3 18263098724412611863
23598294 1 18408316679616960843
6049 1 17988920115253508048
633830 44 14333137398950127188
6992083 37 17967820388058036076
7615 1 17822302313745548772
77492 1 17748820800351385224
81228 2 18410285948198097873
9709674 26 18200594700714009590

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.32
2.87
1.29
7.68
0.12
0.12
-1.69
-0.57
-5.2
-0.02
0.37
-0.33
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.733

> <PUBCHEM_SHAPE_VOLUME>
199.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$