21578749
  -OEChem-03252300233D

 38 40  0     1  0  0  0  0  0999 V2000
    0.5968    1.6915    0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9068    1.9712   -0.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -1.4470   -0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   -0.2605   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -1.1408    0.2053 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8743    1.0496    0.1985 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4729   -0.8668    1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    0.5839    1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -0.5369    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746   -0.7877   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.0959   -2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -2.6368   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    0.8642    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5633   -1.2973    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    1.4855   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122   -0.6756   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041    0.7126   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329    1.3868   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850   -1.5402    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -1.0013    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    1.2093    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245    0.6138    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -0.0711   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569   -0.9733    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -1.7244   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362    0.5941   -2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -1.0567   -2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    0.2966   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -3.0286   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759   -3.2281    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -2.8406   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750    2.5197    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -2.3809    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045    2.5699   -0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617    1.0635   -1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420    1.1483    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    2.4769   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6813   -2.3839    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21578749

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
13 0.08
14 -0.15
15 -0.15
16 0.08
17 -0.14
18 0.14
2 -0.68
3 -0.53
32 0.4
33 0.15
34 0.15
38 0.45
5 0.14
6 0.56
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
014943FD00000001

> <PUBCHEM_MMFF94_ENERGY>
77.4382

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.571

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18408885144345806949
10608611 8 18411134745062285897
10863032 1 18342179994301917132
10948715 1 18265614467115077548
10967382 1 18411139095510365108
12326174 3 16844716548180722794
12423570 1 13647745336506345298
12654215 9 18412257303120419469
12932764 1 17749103357881530429
13134695 92 17202755995764150856
13140716 1 18410567388124006417
13221675 6 18336550421616044875
13296908 3 18343865532863637159
13538477 17 18187079521112585059
14115302 16 18261970534781798446
14178342 30 18338503180305830611
15219456 202 18202562899446953808
15536298 74 18342457057999165505
15775835 57 18187087221820271573
16945 1 18265607693529444304
1813 80 13901643891925777052
18186145 218 18200591381179042941
20233049 118 18261112907259549812
20510252 161 18271247222371619081
20559304 39 18263359183776720019
20645477 70 18060417989327267325
21501502 16 18408878534374852795
2334 1 18339077219427089849
23402539 116 18413384341678678174
23419403 2 17266346130608274442
23493267 7 17676220069023229595
23557571 272 17845919827910678299
23559900 14 18342183233424858726
2748010 2 18339081604541102753
2871803 45 18337667624636535183
474 4 16878800446463766012
495365 180 17345451727229423537
5104073 3 18410575097917337841
528886 8 18410577253917105426
53812653 166 18342454798846244506
7364860 26 18340202973463436322
74978 22 18340487764365766145
77492 1 17603302639675412643
7832392 63 18340205194230631609

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.76
2.06
1.24
5.09
0.36
-0.05
-0.61
-0.58
-0.12
0.04
-1.11
0.02
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.126

> <PUBCHEM_SHAPE_VOLUME>
193.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$