6528
 OpenBabel05082101303D

 41 43  0  0  0  0  0  0  0  0999 V2000
    0.8932   -1.7962   -0.8460 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -0.5636   -1.7445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983   -1.0603    0.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664   -2.4694   -0.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -2.7338   -1.5503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.4013   -1.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    2.3801   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585    1.2204   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462    0.5718   -1.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367    2.2096    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    1.5612   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919   -0.2375    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556   -1.8009    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    3.4378    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    0.0145   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -1.1559    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193    0.3394    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -1.7725   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824    0.8525   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -0.4752    2.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344    1.1774    1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -1.0917    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    1.4341    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -0.4431    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    1.2068    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -0.0602   -2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426    2.8536    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813    1.6853   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2501    3.1436   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    3.6155    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    4.3745   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -0.4121   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -1.2098    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.1430    2.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -2.2797   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131    1.0532   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    0.0198    3.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717    1.6306    2.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604   -1.0666    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839    2.0869    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526    0.0859    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 36  1  0  0  0  0
 20 24  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6528

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 1.51
10 -0.15
11 -0.15
12 0.08
13 0.08
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.35
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.35
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.35
40 0.15
41 0.15
5 -0.7
6 0.08
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
6 12 15 17 19 21 23 rings
6 13 16 18 20 22 24 rings
6 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
0000198000000024

>  <PUBCHEM_MMFF94_ENERGY>
82.4071

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18058471922581734986
10863032 1 18263637377335197347
10948715 1 18195238915456395493
11221954 11 18266733580572587980
11578080 2 18126592049231851609
12011746 2 18341335582040376611
12422481 6 17824003146965794289
12633257 1 18335709402405289584
12788726 201 18113906004113508345
13140716 1 17901956562057349482
13224815 77 18410007750028219808
13764800 53 18408315580042230476
14081887 123 18408885148260628161
14142880 1 18040708143724665781
14840074 17 17973461063150062924
15295992 7 18124035620029903146
16945 1 18115300201974041903
18981168 100 18341620265605642430
20600515 1 17386298708581552887
20775530 9 7995103753550722112
21330990 113 18271817872636853946
229495 10 17846216592849675655
23227448 37 14907904945642158464
23419403 2 18053405213718024451
23557571 272 18260843608868778483
23559900 14 18190752924915286310
238 59 17844522206596998404
2748010 2 18263936431650142983
3380486 77 16443640089857048051
350125 39 18338242561754067126
427121 178 17754464452072195441
4340502 62 17898283910634126797
469060 322 18056179496218995679
474 4 18122052105274958061
495365 180 16524116335291640189
5081480 168 17274002258097012516
81228 2 17895492331750799247
9981440 41 18198315434747626266

>  <PUBCHEM_SHAPE_MULTIPOLES>
474.28
7.54
2.99
1.95
7.5
0.96
0.27
2.83
2.32
-2.42
-0.5
-0.25
-0.29
1.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1016.501

>  <PUBCHEM_SHAPE_VOLUME>
259.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
