21400123
  -OEChem-04262419193D

 32 32  0     1  0  0  0  0  0999 V2000
    0.0481    2.4564    0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -1.9032   -0.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -0.1735   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -0.1513    0.8024 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6740   -0.3299    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -1.3206   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    1.1605   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    0.0783    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -1.3617    1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    1.3709    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -1.0220    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009   -0.8297   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    1.5630   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060    0.4627   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    0.7019    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088   -0.2264   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    0.4332    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362   -1.3139    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -1.2290   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212   -1.3194   -2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -2.2996   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    1.3040   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    1.1846   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    2.0150   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -2.3204    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -1.3598    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -1.3296    2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949   -2.0380    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854    2.5644   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    0.6186   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716    3.2649    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -2.7183   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  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  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21400123

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.08
11 -0.15
12 0.08
13 -0.15
14 -0.15
2 -0.53
28 0.15
29 0.15
30 0.15
31 0.45
32 0.45
4 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 9 hydrophobe
4 3 5 6 7 hydrophobe
6 8 10 11 12 13 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>
22

> <PUBCHEM_CONFORMER_ID>
01468A3B00000001

> <PUBCHEM_MMFF94_ENERGY>
44.6728

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 16516546390453346918
12202030 40 17275382084152357359
12423570 1 15602596501208220160
12716758 59 18126853694085820637
12897270 3 18343590624649283620
13538477 17 18189326892704172947
15775835 57 17676775257965342268
161256 15 18123746715144996289
16945 1 18268162967247896820
17134986 127 17257941394510965716
18186145 218 17676211298768446358
19868273 325 18412543202208824645
20201158 50 18059856129900023366
20645476 183 18041276561382256447
20645477 70 17764855180985034007
21061003 4 16272206371278503690
22112679 90 17825941534029783906
22213442 358 18271804682792222861
22802520 49 17916035550758167262
228727 97 18260556623063463456
23402539 116 18410004434376757934
23419403 2 16092548408666578400
23552423 10 18187363233582588603
23557571 272 18201721743139804578
23559900 14 18128813046167752682
2748010 2 18194384814102056649
353137 74 18260552229206606328
369184 2 11170206383638645317
4369600 1 18335135423033724674
63268167 104 17458907003288860904
7364860 26 17913484916021463657
77492 1 17895189957246922682
8030462 33 17967808340864551195
81228 2 18128821850128322233

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.92
1.96
1.19
0.13
0.46
0.07
-1
-1.06
-0.79
0.07
0.78
-0.34
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.607

> <PUBCHEM_SHAPE_VOLUME>
161.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$