126832354
  -OEChem-06192423273D

 30 31  0     1  0  0  0  0  0999 V2000
   -0.5641    2.3282   -0.1639 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    3.7031    0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    2.0206   -1.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518   -0.4094    1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -0.3433   -0.1486 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -0.0538    0.8224 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2878    1.4393    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    1.5799   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -0.6689    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    0.0769   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -2.0766    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425   -0.6132   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -2.7379    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157   -2.0046   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -0.4959    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -0.7825   -0.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -0.9617   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387   -0.5376    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    1.6330    2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    1.8827    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    1.9347   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    1.9384    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -0.3984   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -2.6702    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -0.0574   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -3.8220    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   -2.5108   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083   -0.8453   -1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964   -1.1707   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687   -0.9077    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
126832354

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.09
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.62
16 -0.14
17 -0.3
2 -0.65
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
4 -0.57
5 -0.73
6 0.44
7 0.11
8 0.25
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_CONFORMER_ID>
078F4EE200000001

> <PUBCHEM_MMFF94_ENERGY>
36.4126

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.557

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18335140942077502630
11578080 2 16954178522688964580
11680986 33 18123183773765523067
12173636 292 17907011781804993572
12553582 1 18408881867022100507
14790565 3 18196102031905780697
15502708 8 18339646629158971848
15669948 3 18261673667032753738
16752209 62 18263068929723436442
16945 1 18339356357946853377
17134986 127 17327180944636394492
17357779 13 18271509988032892983
19591789 44 17692820289721459697
19868273 325 18409167735559950378
20300324 65 18335147466696931604
20645477 70 17689422107545445239
20693207 138 17845386457655422790
20711985 344 18409731716516630098
20871999 31 18408321081689582623
21029758 27 18187655725519724091
21041028 32 18264230143463303841
21524375 3 17611466328844192056
23402539 116 18411133610811034079
23419403 2 17911201157166406521
23557571 272 18339632421792408816
23559900 14 18270957952298232722
2748010 2 18267285711782744785
3071541 250 18120381105672893619
458136 41 17260761650536837849
559249 180 17902514784149141762
7364860 26 17835237127279631649
81228 2 18409168783647996152
84936 182 10810988212409171439
84936 31 17413863559463016512

> <PUBCHEM_SHAPE_MULTIPOLES>
331.11
6.24
3.23
1.05
7.3
2.09
0.02
-4.57
-1.7
-2.34
-0.14
0.56
0.14
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.529

> <PUBCHEM_SHAPE_VOLUME>
188.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
