87949
  -OEChem-04192404063D

 36 38  0     0  0  0  0  0  0999 V2000
   -0.0047    1.8280    1.6037 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    2.1501   -1.4135 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    3.9512    0.3033 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    3.9569    0.3063 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    2.3258    0.1305 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    2.3292    0.1320 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5856   -2.6956   -0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954   -2.6877   -0.4030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    0.8078   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    0.8156   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    0.0911    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    0.0918    1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    0.3471   -1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    0.3501   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965   -1.0863    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -1.0831    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981   -0.8303   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026   -0.8248   -1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660   -1.5469   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722   -1.5413   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282   -3.3783    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394   -3.3704    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    0.4448    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    0.4427    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.9014   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    0.9036   -2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538   -1.5900    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -1.5868    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881   -1.1813   -2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -1.1741   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367   -3.7251    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4974   -4.2695    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818   -2.7704    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906   -2.7610    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -4.2596    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -3.7205    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87949

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.5
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.5
20 0.08
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.15
4 -0.68
5 1.31
6 1.31
7 -0.36
8 -0.36
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 7 acceptor
1 8 acceptor
4 1 2 5 6 rings
6 10 12 14 16 18 20 rings
6 9 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001578D00000001

> <PUBCHEM_MMFF94_ENERGY>
65.2427

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18341341070956769247
12107183 9 18271263633731879369
12363563 72 18411419513898747196
12596599 1 18059873739403197555
12633257 1 17845667957879827313
12969540 37 18336543914999314276
12990986 174 18338796689717841014
13533116 47 18056764458581454955
13911987 19 17467651719639072421
14848160 33 18341888649237133319
14863182 85 17832427866328313868
14866123 147 18267585698548646641
15422964 175 18194959871468448373
15475509 35 17624701546225964659
17492 89 18411134761957156091
20291156 8 18411986861909437061
20775530 9 18342177825174965703
21315759 227 18261942024852690930
21475661 188 10159163626239535151
23503958 8 18338517439254374622
23559900 14 18339629088391871849
25222932 49 17695632140364919879
345986 75 17559972076695172203
3737641 26 18269282437646972925
44062 13 18337674096782653635
463206 1 18118119169573145850
508706 21 18126290735537755951
5486654 36 18337116644102820712
7970288 3 18409451405434670451
88748 71 18408889550860933187
9709674 26 18411971456046862805

> <PUBCHEM_SHAPE_MULTIPOLES>
464.11
10.36
5.14
1.48
0.08
1.06
-0.16
-13.12
0.23
-0.02
1.01
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
899.499

> <PUBCHEM_SHAPE_VOLUME>
285.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$