12329
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.8853   -0.6080    0.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -1.0714    0.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -0.3684   -1.5734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490    0.8955   -0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    1.4463    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    0.7858   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    1.4594   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    0.8354    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903    0.0730   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412    0.2513    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455   -1.9557    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -1.7433   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.9314    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    2.4823    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -0.2603   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    1.2851   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966    1.9828   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    2.0029    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    0.3079    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    1.8705    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614   -2.3823    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -1.9735    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -2.5498    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575   -2.7869    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232   -1.7137   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9138   -1.2890   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12329

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
8
45
12
33
32
48
20
42
14
34
11
13
4
43
24
36
26
46
9
16
31
19
3
50
37
18
30
28
47
23
27
22
2
21
10
5
40
6
15
17
39
29
7
35
25
44
41
49

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.28
12 0.28
2 -0.43
3 -0.57
4 -0.57
7 0.06
8 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
4 5 6 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000302900000008

>  <PUBCHEM_MMFF94_ENERGY>
12.0693

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9511452334201724874
11769659 78 18411979182718765465
122479 349 8790345330207441463
12932764 1 18261403247091054705
13296908 3 18412543240837234585
13897977 13 9583511049526777859
14123260 362 12252171927887042039
14251710 61 18201167636519043935
14252887 29 17704079512154539440
15239191 94 18412548747096058387
177051 138 18131636715832619429
18342897 69 18343586231019254049
19107657 162 17846502525696250783
19107657 9 11386365902777394199
20281475 54 18411141311676794097
20645477 70 18201438125027212901
20671657 53 18412544310083709329
20742870 56 18261669273012281840
22169311 21 18338785788806013785
22485316 2 18408882923541493240
23503958 25 10953750992624317039
3248919 1 17775290443225989945
58051976 378 18048035460720751940
8199 26 9150879599075036826
88748 71 18187366476325985643
93112 12 18333448746617173685
94968 8 18341057422762672198
9882013 296 12535046642617740513

>  <PUBCHEM_SHAPE_MULTIPOLES>
223.48
7.58
1.89
0.99
3.3
0.64
-0.18
3.97
-0.89
-0.3
0.26
-0.52
0.04
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
417.164

>  <PUBCHEM_SHAPE_VOLUME>
140.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
