84559
  -OEChem-10271505313D

 46 45  0     0  0  0  0  0  0999 V2000
   -5.1240   -1.3712   -0.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812    0.7359   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405    0.4261   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533   -0.3149    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -0.3467    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    0.5132   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    0.3328   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.1443    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -0.4558    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748    0.6077   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609    0.2760   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815   -0.0565    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288   -0.4563    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0115    0.2775   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3016   -2.0788    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1708    2.0552    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    1.3975    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    0.6337   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -0.5295    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -1.2778   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786   -1.3287   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -0.5401    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    1.4996    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    0.6844   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    1.3289    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.4846   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -1.1534   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -0.2717    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603   -1.4495   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -0.6036    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906    1.6218    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887    0.7138   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4885    0.4128   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540    1.2788    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -0.1395    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -1.4530   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -0.6049    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8830   -0.2903    0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0415    1.2646    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0935    0.4122   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -2.1469    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2317   -3.0912   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1898   -1.5997   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9105    2.0640    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1798    2.4645    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987    2.6989   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84559

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
9
222
4
402
452
6
14
120
423
110
181
440
166
205
3
461
8
422
163
66
12
44
37
260
417
75
376
334
5
115
64
76
26
395
65
93
193
436
465
85
39
22
60
175
183
164
504
488
125
128
24
150
19
94
326
406
50
131
7
340
43
103
338
21
342
377
38
32
45
99
455
232
156
16
42
90
70
341
41
124
25
83
180
462
63
121
161
129
404
493
27
108
126
97
81
236

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
12 0.56
15 0.28
16 0.28
2 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 14 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00014A4F00000001

> <PUBCHEM_MMFF94_ENERGY>
15.2944

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18408323294294020049
12091667 2 16805603659974651605
13533116 47 17168413880079509800
13885169 127 18411982438193283952
14251764 18 18040433296367490634
14251764 46 18411136935104878967
14729087 3 18272368642026470808
15510794 2 17775290443220709279
17093844 174 18411138026802175353
17834076 25 17749108885778539024
18006028 8 16660081110000287116
21315763 28 18409448115657721148
220451 1 18040150699760815691
22224240 67 18040432209951891394
23402539 116 18407758140864055541
23521765 1 18341894087325112780
33532 11 18334573504917563266
33684 2 18040152911742669881
57583515 80 18186804677227782464
67123 10 18409730682341965604
8209 1 18408322181565109516

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
26.82
1.38
0.65
31.09
0.14
-0.01
0.52
-0.69
-3.95
-0.05
0.02
-0.01
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.798

> <PUBCHEM_SHAPE_VOLUME>
205.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
