130520615
  -OEChem-08082410243D

 26 26  0     1  0  0  0  0  0999 V2000
    2.9515   -0.5783   -1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -0.0235    0.3266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    0.4825   -0.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    0.3946    1.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558   -0.9050   -0.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1335   -0.3442    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -2.3133    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362    0.0526   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -0.1111    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543    0.9977   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    0.0608   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    1.0356    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525    1.2517    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -0.9734   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -2.3174    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -2.9901   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -2.7262    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872    0.0642   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    0.5262    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.2869    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1818    0.3561   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012    2.0188   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2714    0.9951   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714    1.5709    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653    1.9648    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079    0.7383   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130520615

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
26
23
13
9
17
22
31
29
20
8
21
30
10
32
19
24
3
18
7
14
25
5
4
16
28
2
12
15
11
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.26
11 0.62
12 -0.14
13 -0.3
18 0.15
19 0.37
2 -0.73
20 0.15
24 0.15
25 0.15
26 0.15
3 0.31
4 -0.71
5 0.48
6 -0.18
8 -0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 2 donor
1 4 acceptor
5 3 4 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
07C7962700000001

> <PUBCHEM_MMFF94_ENERGY>
12.9648

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 14045743733386833890
11132069 177 17676209069722552821
114248 4 15554161553747565280
11543360 7 16056595486634927508
12032990 46 9943808897750866636
12119455 92 18114169839659196390
12251169 10 14634864249777271312
13214271 11 18040433308972661783
14252887 29 9295279535071673982
14897335 6 18411412916940159558
15375462 189 12179831819522089184
15775835 57 18411412921255868686
17846911 113 17822005402429581157
18186145 218 18271537433053171174
19782 4 18260539026498328541
20112054 13 18186799192728690180
20279233 1 18259988175588839378
20281407 28 8286212634337484624
20300324 65 16128659669110561328
20361792 2 9223230736841989930
204376 136 18408323315067340522
20645477 70 17846222111824687886
20711985 327 11097857384580776578
20711985 344 10518890806797259406
20871998 22 11242515688730383040
20871999 31 17059759122904381149
21119208 17 16272208608814228172
21499 59 18413385444984405471
22094290 60 14333411151132378649
22926399 37 18201997725027761233
23402539 116 18342164601329149356
23402655 69 17561366166664902272
23403322 49 11311789366450473172
23500284 214 18339931510208187914
23559900 14 16806173124966719378
3082319 5 16415483744225856652
328317 168 18409157835945202477
4028521 119 18202843249031787920
57096353 35 16630521830234508045
633830 44 18059028188969886250
81228 2 17830464130087293970
83771 10 8574717913976053046

> <PUBCHEM_SHAPE_MULTIPOLES>
246.72
8.03
1.46
1.06
2.38
0.79
-0.06
-5.07
0.6
0.49
-0.05
-0.43
-0.02
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
496.551

> <PUBCHEM_SHAPE_VOLUME>
147

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
