1550470
 OpenBabel05082101313D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.7282   -0.2359   -0.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    2.0190    0.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -0.7720    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563   -1.6388   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    0.9784   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720    0.8203    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790   -0.1011   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -0.3079   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -0.2751    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212   -0.4869    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.3770    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    0.0274    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3558   -2.0825    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216   -1.0495   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608   -2.4420   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    1.5093    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -0.7313   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738   -0.5303   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760   -0.0844    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346   -0.6709   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7614   -1.3465    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    0.3960    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1550470

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.14
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
3 0.28
5 0.71
6 -0.14
7 -0.15
8 -0.15
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0017A8860000000F

>  <PUBCHEM_MMFF94_ENERGY>
23.9744

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 10665214947913194505
10857977 72 18273211993414822952
12932764 1 17386291978552182700
14325111 11 18340204090581928342
177051 138 18334858316450431218
18380122 1 17775012262494158614
20211469 26 18186235139000393574
20281407 28 18343028804214407575
20671657 53 17531246196583244911
20711978 1 18335986470793143661
20715346 28 17703514285736673780
20828058 21 18342461418261214342
20871998 184 18202283584938942295
20871998 22 18129679563760815575
21061003 4 17275101738804669816
21119208 17 15647326472519967179
21501925 9 18336262427037305908
23402539 116 18409440397395872519
3086196 2 18411417306354206905

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
7.17
1.47
0.8
3.82
0.42
-0.03
-3.64
1.26
-1.62
0.09
0.2
-0.08
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
363.381

>  <PUBCHEM_SHAPE_VOLUME>
121.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
