14433050
  -OEChem-03242302073D

 40 43  0     1  0  0  0  0  0999 V2000
    1.8819   -1.3935    1.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -0.3749    0.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9653    0.1024    1.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -0.5465   -0.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7266    0.6719   -0.5081 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6130   -0.2108   -0.7586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2430    0.4035   -0.2159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3216   -1.7967   -0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -0.8875    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -1.0928    0.0334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1800    1.9955    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -0.8896   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103    1.1272   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -2.0921   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    2.1325    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766    0.2788    1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010    1.5642   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    1.0082   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    0.8311   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463   -0.3201   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -2.6818   -0.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -1.6485   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -0.0167    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6543    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -2.0413   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814    2.0957    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    2.8466   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -0.7064   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164   -1.1527   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -2.9396   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -2.4066    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    3.0452    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    1.1820    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -0.5721    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374    1.7815   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715    1.3296   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589    2.4846   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    1.2155   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    1.6364    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    0.0287    2.3419 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 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 40  1  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 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  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 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 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
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14433050

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
18
30
2
24
6
14
26
25
19
17
8
28
21
9
3
11
20
7
12
27
29
16
23
4
22
15
10
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 0.56
11 0.14
13 -0.28
15 -0.29
16 0.28
18 0.42
2 -0.56
3 -0.68
32 0.15
40 0.4
6 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
00DC3B1A00000001

> <PUBCHEM_MMFF94_ENERGY>
63.04

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17988924526269121700
10967382 1 18340200774297528852
10980938 120 18408884044664899620
11086676 242 18337678520456647896
11132069 177 18341321241424234592
12202030 40 15864342524075028603
12251169 10 18341338850615964481
12382932 28 18343016696680416724
12491281 212 18272099343381757824
13140716 1 18268993261899272408
13172582 1 18342742901084034869
13221675 6 18409730685508116526
14144814 61 18341326768635649110
14787075 74 17896896536589720800
14993402 34 18342730806361190597
15309172 13 18343023255121922951
15375462 189 18334011687853702706
15775835 57 18409168830834717749
16945 1 18412827971372652028
17844478 74 17749394766896076733
18186145 218 18131637776800460844
18981168 100 17488168490743116337
21267235 1 18410858789071071598
21501502 16 18197218267913628340
22112679 90 18268408253057109178
23184049 59 18340778056662428673
2334 1 18124310772957263548
23402539 116 18271794697525918964
23419403 2 14854704101112795503
23557571 272 17056935666648299391
23559900 14 18201715151219599404
2748010 2 17693096258091128742
3286 77 15864360176401053980
34934 24 18337379479237886684
353137 74 17908130328616425495
427121 178 16053825709881744003
528886 8 18201718453047136806
568465 68 17677352591632427897
63268167 104 18409726296083292372
6992083 37 18342459257085575349
74978 22 18341603854292959309
7832392 63 18342738545939938356
90525 40 18342735191691767287

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.54
2.13
1.16
0.08
0.14
0.31
0.68
0.6
-0.1
-0.3
-0.63
-0.23
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
769.606

> <PUBCHEM_SHAPE_VOLUME>
190.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$