7646
 OpenBabel05082101303D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.0687   -1.0627    0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -0.4226   -1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703    0.2281    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195    1.6482    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    0.2274   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -0.4449   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   -1.7329    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -0.6997    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -1.0638   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    0.6197    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.1011   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    1.5824    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    1.2220   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708   -0.3506    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    2.1665    0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549    2.2323   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    1.6412    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659    0.6502   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -0.7925   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    0.8148   -1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -2.5396    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -2.1647    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -2.0918   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    0.9285    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -0.3819   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    2.6105    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    1.9710   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7646

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.06
6 0.66
7 0.42
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 4 5 hydrophobe
6 8 9 10 11 12 13 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>
1

>  <PUBCHEM_CONFORMER_ID>
00001DDE00000008

>  <PUBCHEM_MMFF94_ENERGY>
31.0772

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 12247684889241802517
10857977 72 15647065841235464539
11031198 65 18411707599009630470
11471102 22 9151175346385794926
12251169 10 10953454128679232709
12382932 28 12035452718374271365
12932764 1 17203604900150039163
13549 16 17702956824603627118
13705890 14 16271927112409848660
13764800 53 17968386739899537641
14250199 8 18343580776310872925
14252887 29 10735875105553249189
15775835 57 18341057306983528905
16945 1 18343304759984056762
17844478 74 18045241562993305771
18186145 218 18335426737738286246
201361 129 18118974589645506865
20361792 2 12607404407698787403
20653085 51 18202010914650424033
20671657 53 15482678974452903776
20711983 171 17845938429303345245
21028194 46 18040715870154228507
21524375 3 18260261949552395674
21947302 44 18411417349651942000
22802520 49 18270693059472807808
230 275 18337941355211925568
231179 274 17676199165438511804
23402539 116 18337095878320689540
23402655 69 18272368642305935213
25 1 18336555936359431714
2748010 2 17909271630376315928
528886 8 18408887351884669768
549884 4 18272084998127952088
63268167 104 18340771450818169784
81228 2 17389676498243355915

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.78
1.64
1.08
2.19
0.18
0.11
1.77
1.78
-0.39
-0.4
0.26
-0.09
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
522.89

>  <PUBCHEM_SHAPE_VOLUME>
148.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
