14433040
  -OEChem-03242305423D

 38 41  0     1  0  0  0  0  0999 V2000
    1.9398   -1.4268    1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555   -0.5636   -0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9241   -0.7382   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -0.4961   -0.1038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7354    0.7753   -0.2793 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4937   -0.2700   -0.7972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2070    0.6290    0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -1.7134   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -0.8286    1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -1.1979   -0.1029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0267    2.0748    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293    1.0387   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601   -1.9299   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924   -0.6755   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    2.1060   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.8225   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598    0.5801    1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    1.8136   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    0.8947   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794   -0.4133   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -2.6302   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267   -1.5619   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    0.0573    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   -1.5386    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -2.1691   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888    2.2285    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    2.9377   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -2.2296    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448   -2.7359   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    2.9960    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    0.9704   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    1.4404    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    1.5065    2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    0.4387    2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -0.2489    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    2.7663    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    1.8912   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    1.6955   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14433040

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.56
11 0.14
12 -0.28
13 0.06
14 0.45
15 -0.29
16 0.42
2 -0.56
3 -0.57
30 0.15
6 0.14
7 0.06
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 7 17 18 hydrophobe
5 1 4 6 9 10 rings
5 2 6 10 12 16 rings
6 4 5 6 11 12 15 rings
6 4 5 7 8 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00DC3B1000000001

> <PUBCHEM_MMFF94_ENERGY>
60.8532

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18342175553026190620
10967382 1 18411419492445042374
10980938 120 18335703827838211200
11132069 177 18412542081343640752
11578080 2 17607488472206440860
12382932 28 18342178843092465152
12423570 1 9628390060224064979
12491281 212 18270981105733566104
13140716 1 18339644421524786969
13172582 1 18341623572413929617
13221675 6 18410294752153119278
13538477 17 18337098077096466919
13581323 91 17489585675295075942
14144814 61 18412265042635526270
14993402 34 18413106151919503655
15196674 1 18411419505403966196
15309172 13 18269847440531172435
15375462 189 18261396615518767888
15442244 35 18338796706781587798
15536298 74 18271806873663562572
15775835 57 18334581221960463533
16752209 62 18272638053030572535
16945 1 18336275638040236316
18186145 218 18059587844947233188
19868273 325 18410855438711536077
200 152 17917706937829863101
20510252 161 18131354098542398737
21267235 1 18410864269396600206
21501502 16 18340211902568498052
22112679 90 18337373964531481842
2334 1 18411702097135438261
23402539 116 18270956848164401846
23419403 2 15683557635438780687
23463225 33 18410856529728070966
23557571 272 17415547981090815194
23559900 14 18201156556273384542
2748010 2 18411984632847771381
296302 2 14923944565523302670
335352 9 18122908633512120500
34934 24 18335698295841550436
353137 74 18196371648392234593
474 4 17822857627215605644
528886 8 18271807891217137020
63268167 104 18336267928505400689
6992083 37 18341905068770492141
7364860 26 18128812130638215632
74978 22 18411134757741069797
7832392 63 18411700963206095260
90525 40 18272373057426658279
9981440 41 17328015981185184272

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.52
2.16
1.09
0.18
0.38
0.43
0.05
-0.7
-0.27
-0.09
-0.3
-0.14
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.707

> <PUBCHEM_SHAPE_VOLUME>
189.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$