736366
  -OEChem-05062408553D

 24 25  0     0  0  0  0  0  0999 V2000
    4.2670    1.2832   -0.6489 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    0.6199   -0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -0.3420    1.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    0.2552   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   -0.6585   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153   -0.2362   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    1.6336   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -2.0370   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589   -1.6090   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -0.1670    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019   -2.5075   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    2.1044    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275    1.2059    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    0.4551    0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    2.3776   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -2.7577   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -2.0094   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -0.8511    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -3.5760   -0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    3.1729    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457    1.5730    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    1.4980   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -0.4682    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -0.8194    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
736366

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.38
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.5
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.55
20 0.15
21 0.15
22 0.37
23 0.37
24 0.37
3 -0.8
6 0.12
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000B3C6E00000001

> <PUBCHEM_MMFF94_ENERGY>
53.9302

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.435

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339362959427579701
11132069 177 18341607118309887608
12173636 292 18411697725032966964
12251169 10 18261103037783100904
12346645 44 18410858737235824336
13140716 1 18123196967962981371
13380535 76 18339357474807304591
13538477 17 18261667194622390618
14325111 11 18410856542718552172
14614273 12 18262232214739785325
14648413 74 17689720762052937209
14897335 6 18340481158547685991
15042514 8 18266181819041205899
15669948 3 18339076111626207830
15775835 57 18334579053249957320
16945 1 18411984688861648647
17846911 113 18341888576317797145
18186145 218 18058177124073133724
20510252 161 18271251624164243800
20645476 183 17896332457255254894
20645477 56 18340772636878145540
20871998 184 18199192960816998903
21501502 16 18340200770108270679
21524375 3 18341888550342297367
2334 1 17763462116325076021
23402539 116 18271236240040074887
23463225 33 18261950748241927370
23559900 14 18201725072573220652
23598294 1 18336824316002073138
2748010 2 18194130616256797895
305870 269 18264205811893374771
3071541 12 17980770332930701431
43471831 8 18335980891630918579
53812653 166 18272929397504480329
53812653 8 18409169934720284556
5706482 22 18340475699554789891
6333449 129 18341331171177580933
7097593 13 18042947814893553538
7364860 26 17911518696925278079
77492 1 17822568412802415420
81228 2 18052805133540363674

> <PUBCHEM_SHAPE_MULTIPOLES>
282
6.1
2.41
0.74
5.41
0.75
-0.07
-3.2
-0.15
-1.11
0.16
0.43
0.01
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.965

> <PUBCHEM_SHAPE_VOLUME>
158.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$