70564320
  -OEChem-04242406133D

 28 28  0     1  0  0  0  0  0999 V2000
   -0.7295    2.2300   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    1.5736    0.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -0.1316    0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4788   -0.8043   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.0898   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -0.8361    1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    1.2921    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -0.8641   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    0.5677    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068   -0.7096   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    0.6053    0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -0.6721   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110   -2.1465    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017   -0.0145   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -0.2621   -2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -1.8339   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -0.1996    2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -1.3488   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   -1.4409   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    0.1314   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951    1.0625    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   -1.2332   -1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    1.1184    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414   -1.1543   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    0.0151   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -2.5157    2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069   -2.8725    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626    3.1097   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70564320

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
7
9
11
14
6
5
15
16
12
8
3
4
10
13
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.3
14 -0.15
17 0.15
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 0.34
5 -0.14
6 -0.29
7 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0434B9E000000001

> <PUBCHEM_MMFF94_ENERGY>
39.7056

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.509

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17988937660405882470
13024252 1 18114185233022373823
13294875 104 17545294412118076512
13538477 17 17531541926693606160
15219456 202 17704064088694981380
15490181 7 17905038162632773989
15775835 57 18267304218491134337
15852999 172 17750216097750621946
16945 1 17967533458667797508
17844478 74 18270980040729441226
18534176 82 18261117399906026554
187816 3 18115008793059599239
200 152 15697708272652194143
20082192 1 17346599651533556478
20653085 51 17916871218344947721
21501502 16 18202276970778905476
21524375 3 17762624992713337833
21930827 45 18262813881817498842
22802520 49 18339376166589223378
23402539 116 18337091441271404159
23419403 2 17321248443775464575
23557571 272 17971201562886816202
23559900 14 17968645125770517784
25 1 17554341210712973048
25610 171 18335420200951185696
2748010 2 17973162021693392472
276578 36 17899147022180512257
3248919 1 18187366541066239134
369184 2 17131835365083763018
5084963 1 17346030181898641198
6333449 129 18131344181325905117
68419 9 17834358299904006259
69090 78 17917144997130666925
74978 22 17676206888021565182
8030462 33 18333728005511877358
81228 2 18409167714322776745

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.69
1.74
1.49
2.36
0.46
0.15
-0.35
-0.64
-1.2
0.26
-0.41
-0.6
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.481

> <PUBCHEM_SHAPE_VOLUME>
158.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$