105021
  -OEChem-06042102383D

 34 34  0     1  0  0  0  0  0999 V2000
   -1.5578   -2.1303    0.4357 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -0.3817   -0.2141 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    0.3055   -0.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -0.5468    0.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    1.9112    0.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767    3.4880    0.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    0.2602   -0.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279   -0.0100   -1.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664   -2.7528    1.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -2.2299    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -2.7545   -0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -1.3588    1.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532    0.8555    0.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -1.0248   -1.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    0.3253   -0.4488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8572    1.7668   -0.0008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5135    2.0931    0.6156 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4353    1.4077   -0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6049   -0.1107   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970    0.8870    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499    2.4262   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    1.7013    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    2.0708   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140   -1.0892   -1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    0.5802   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    0.1473    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485    1.7102    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137    2.8298    1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    3.8426   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073   -0.6319   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -3.7266    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -3.0942   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -1.9199    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818    0.7476    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 28  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
105021

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
13
16
6
11
18
14
5
20
2
17
9
19
4
15
8
3
10
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.51
10 -0.77
11 -0.7
12 -0.77
13 -0.77
14 -0.7
15 0.56
16 0.28
17 0.28
18 0.28
19 0.28
2 1.51
20 0.28
28 0.4
29 0.4
3 -0.56
30 0.4
31 0.5
32 0.5
33 0.5
34 0.5
4 -0.55
5 -0.68
6 -0.68
7 -0.55
8 -0.68
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 3 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
1 8 donor
1 9 acceptor
4 1 9 10 11 anion
4 2 12 13 14 anion
5 3 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00019A3D00000001

> <PUBCHEM_MMFF94_ENERGY>
-12.155

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.29

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18201992249260781688
10616163 171 18412267216506591926
11680986 33 18124304171624502777
12553582 1 18409733932941300672
12592029 89 17168695324442815995
12714826 92 17896046596858465459
12788726 201 18341892940099807880
13027679 85 18338237171269040505
14115302 16 18187086182311689804
16752209 62 18190446182450930332
16945 1 18269257089224550877
20510252 161 18272086046369192656
20645476 183 17385718097558865763
23402539 116 18202273689645762549
23526113 38 18053075583815976093
23557571 272 18339080501446813850
23559900 14 18340759429943420112
23728640 28 18340491049593813130
2748010 2 17904472253689348989
81228 2 18200043841056856144
9709674 26 18272935982111305870

> <PUBCHEM_SHAPE_MULTIPOLES>
348.86
6.92
3.19
1.24
9.18
0.14
-0.03
1.68
1.35
-2.06
-1.28
-0.37
0.44
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.39

> <PUBCHEM_SHAPE_VOLUME>
212.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
