87630
 OpenBabel05082101313D

 31 30  0  0  0  0  0  0  0  0999 V2000
    4.3780   -0.9220   -0.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -1.4853   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258   -0.5876    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282   -0.7063   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    0.4283   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    0.1014    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    1.3277   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108    0.8532    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    0.5521   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    0.6087    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -0.1702    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -2.1969    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192   -2.0796   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -1.2492    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7565   -0.0744    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569   -0.0559   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -1.4252   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942    1.0826   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -0.1039   -1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    0.8400    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978   -0.5638    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    1.9675    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466    1.9977   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367    1.5546   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    1.4236    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6344    0.1612    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655   -0.0711   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.2420    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    0.5065    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.8566    1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900   -1.4180    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  3  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87630

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
79
25
52
14
81
46
64
80
30
20
11
10
77
62
85
3
75
39
12
43
24
45
21
28
36
32
73
61
51
9
27
53
74
48
31
76
42
6
41
8
5
57
63
47
35
16
37
19
70
22
82
56
44
40
38
58
78
68
71
54
26
55
59
84
13
83
4
67
50
49
66
65
17
2
33
34
7
60
72
69
23
29
15
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 -0.29
11 0.42
27 0.15
28 0.15
31 0.4
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001564E00000019

>  <PUBCHEM_MMFF94_ENERGY>
1.6358

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260829336238545772
10751810 167 15936680497851686742
114248 4 12540699223554031202
11543360 7 11674875585010544462
12119455 92 16487253244663563965
124424 183 17346598586143933155
12500047 106 17704068538075592814
12616999 72 13984660335389521992
13675066 3 18408888455569984569
14252887 29 18113611296932921808
15501527 24 10375859780198906273
15531645 54 18270966739015128887
17041 49 18409731806616276845
18342897 55 12463579482182013381
18511873 20 18408324418958234161
19107657 47 15267350630164761542
20281407 28 17167852089044538484
20281475 54 18040995193589778726
20339313 130 16660364809269014156
20724930 37 16128658531123335238
20767249 442 12895067436304208122
20871999 31 8790610273939387139
21256008 61 9223224140004318675
21293036 1 10665227046925660132
21499 59 12679465304376954132
22169311 14 18060134375230015498
23402539 116 17632289086910843197
23532345 12 18411140268263433221
265663 24 17060614503837239735
328317 168 11455883676753249346
351380 180 16917347022036117081
42 15 18409450288636729947
42627469 27 18410577301435915867
528716 315 8935005871586830385
53428517 29 18060416936643736336
53428517 58 13326853340343994053
548570 60 16200433563478822665
59345606 63 18410292501685110883
6430166 295 18411702063134441385

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
9.21
1.26
1.03
0.11
0.09
0.03
0.09
3.13
0.27
-0.16
-0.09
-0.13
-0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.366

>  <PUBCHEM_SHAPE_VOLUME>
141.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
