62017
  -OEChem-10241501403D

 29 29  0     0  0  0  0  0  0999 V2000
    0.4692    0.6387    0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -1.8627   -1.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    0.8984   -1.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -0.4183    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -0.9790    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    0.0803   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    0.0110    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    1.0675   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011    0.4852   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -1.4571   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -1.9762    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    1.2107    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    2.3015    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.2143    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -1.9146    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -0.7800   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300    0.5396   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018    0.8762    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -0.4601    1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288    1.3319   -2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    1.9960   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792   -0.3568   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    1.2392   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -1.1658    1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -2.6675    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -2.5200    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    1.8851    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    3.0727    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492    2.7552    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62017

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.45
11 0.06
12 0.66
13 0.06
2 -0.57
3 -0.57
4 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000F24100000001

> <PUBCHEM_MMFF94_ENERGY>
25.028

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411975897100380556
12326174 3 18340770338606314630
12423570 1 15014381806226289006
13024252 1 15651228733612441144
13380536 237 18262502784546520323
137420 1 14945239713456650234
13839132 238 17749387036071021069
13898156 1 16845568686829601965
14817 1 11329849570769940046
15219456 202 18113900442177949417
15490181 7 18267298927228413262
15557651 10 18266752465506910700
15775835 57 18269264836670455872
16945 1 17986697967598426968
20511035 2 18189035590821235308
20653085 51 16556806275609396105
20711985 344 17044580037885617710
21028194 46 18337103587476048161
21061003 4 18121497951446051546
21501502 16 18261108569542995259
21524375 3 18197210571379823584
21947302 44 18334848386269778033
23211744 41 18265622171843015786
23419403 2 12409442591894324653
2748010 2 18263936607601214534
305870 269 18340192085700359056
430814 3 17916872455284992297
5084963 1 18192163808692044384
528862 383 18412820278827735962
5337951 7 18117279147110715637
81228 2 17258493873512726962

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
3.44
2.13
1.36
1.6
0.12
-0.13
-1.19
0.48
-1.8
0.3
0.05
0.08
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
504.885

> <PUBCHEM_SHAPE_VOLUME>
144.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$