71587448
 OpenBabel05082101323D

 35 36  0  0  1  0  0  0  0  0999 V2000
    2.4435   -0.4089    0.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802   -0.3669   -1.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483   -0.2499    0.6712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2786   -1.5098   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751   -1.4299   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -0.8427    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -0.0026    1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -0.9984   -0.2238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1844   -0.2144    1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    0.7508    0.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8038    0.9460   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    0.3586   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474    1.0854    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    0.8250   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719    2.0576   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -0.4192    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -1.7382   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063   -2.3676    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9114   -0.8280   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -2.4419   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -0.7394    2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    0.9635    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402   -2.0589   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    0.1846    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    1.5805    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -0.3178   -1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    1.2152   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    1.9502    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    0.2362    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    1.3064    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879    0.1363   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7774    0.4661   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.7901   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183    2.8978   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136    2.2225    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  1  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  6  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71587448

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
13
3
45
21
7
36
14
9
37
41
34
39
5
26
33
4
50
52
40
22
42
25
12
48
18
6
46
29
23
51
38
32
2
17
19
20
27
8
16
35
28
10
30
47
44
24
15
31
43
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.28
11 -0.28
12 0.28
14 0.14
15 -0.3
2 -0.56
24 0.15
3 0.14
34 0.15
35 0.15
5 0.14
6 -0.28
7 0.14
8 0.7
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 1 2 8 10 12 rings
6 3 4 5 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
044456780000000D

>  <PUBCHEM_MMFF94_ENERGY>
23.9405

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 17894629236165412669
11471102 22 13262682573181864078
11615756 56 18411419531353527160
11769659 78 11599712957361677501
12138202 97 17846491569192786118
12162725 195 17458349670936300432
12173636 292 17631754698020344577
12251169 10 15285362824896954914
12382932 28 16153716426610566196
12491281 212 18261399892742487597
12670546 177 17274526732936226613
12932764 1 18339940254603684618
13024252 1 16950849201806885147
13296909 8 18261106426090414630
13571099 52 18113616768056800346
13764800 53 18114761355688081801
14614273 12 18272937149735982415
15239191 94 11527944551829875332
15775835 57 18409449176203309520
16945 1 18343867701658818779
17357779 13 17128713980960071151
18186145 218 18059871553449414478
18522851 12 13110978525506798068
19107657 162 8646768872268663028
19422 9 11743842499144403258
200 152 16951406709794467771
20653085 51 18192724349390430347
20871999 31 15410892942702288161
22169311 14 13262683616579595589
23382010 3 17988627593736774263
23402539 116 17749384931880164699
23402655 69 15984836895314055720
23419403 2 17342645992709545211
23557571 272 18270683185364034599
23559900 14 17632867417411365246
305870 269 17968372364565266314
328317 168 18341039783300599101
4028521 119 18335696126856692509
4175511 318 17988922318407966388
5706482 22 16587738725191793841
598444 67 10809336733285800185
81228 2 17910971457920547098

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.71
1.58
1.44
3.72
0.27
0.08
2.9
-0.82
-0.83
-0.18
-0.09
0.01
0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
608.485

>  <PUBCHEM_SHAPE_VOLUME>
171

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
