41718
  -OEChem-10091912553D

 38 37  0     0  0  0  0  0  0999 V2000
   -2.2963   -0.1389   -0.8637 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321   -0.1137   -1.5002 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191    0.2647   -1.5318 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    0.0642   -0.4684 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -1.4679   -1.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    1.0453   -1.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -1.1701    0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    1.3162    0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -0.0409    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -1.2000    1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255    1.2968    1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704   -0.1376    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -0.0116   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160   -2.5041    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256    2.6470    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -3.4333    1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105    3.5840    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -1.0995    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -1.2394    2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -2.1705    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    2.1489    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186    1.4359    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    1.3602    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -1.0821   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566    0.6743   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4227   -0.0805    1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.9491    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -0.8297    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608   -2.7637   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.6013   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065    2.9143   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    2.7347   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838   -4.4738    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -3.1747    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -3.3402    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    4.6223    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    3.3284    1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885    3.4963    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41718

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
14
16
15
19
7
9
5
10
8
6
13
2
3
17
18
20
11
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 1.09
13 0.34
14 0.28
15 0.28
2 -0.48
3 -0.68
4 1.47
5 -0.65
6 -0.65
7 -0.55
8 -0.55
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 acceptor
1 6 acceptor
4 9 10 11 12 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000A2F600000001

> <PUBCHEM_MMFF94_ENERGY>
13.4785

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.24

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261402177585792353
12553582 1 18271521975550451030
12932764 1 18410008853370481303
13296908 3 17240765038530644503
13533116 47 18334298643810355683
13583140 156 18410018758124293003
14787075 74 17046530025946905863
15375462 189 18410857629487800478
18186145 218 18272930552618522452
19078846 21 18198632042472675248
21503847 285 18131361838147591812
21524375 3 17696739331573665892
2255824 54 18342458188050279156
23526113 38 17385733465110035192
23557571 272 15357697470259270950
23558518 356 17692245657657447110
23559900 14 17822014215755018815
23598291 2 18059293265861993404
31174 14 18410573989531003021
474 4 18196931291047303936
7097593 13 18341047423936564194
7615 1 17703495666979488597
81228 2 17183332925391550158

> <PUBCHEM_SHAPE_MULTIPOLES>
341.77
8.34
3.37
1.72
4.28
0.4
0.21
-0.91
-0.23
-4.78
-2.37
0.04
-0.04
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.645

> <PUBCHEM_SHAPE_VOLUME>
230

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$