6781
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.6954    0.5814   -0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958    0.5814    0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    1.7820    0.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210    1.7821   -0.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -0.5184    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -0.5184   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -1.7265    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -1.7265   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506    0.7265    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506    0.7266   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -2.9345    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -2.9345   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.4089    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    1.4090   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561    0.6805   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561    0.6806    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734   -1.7632    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733   -1.7630   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -3.8753    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -3.8754   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640    2.3390   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402    1.6472    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644    2.3390    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393    1.6476   -1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636    0.4282   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765    1.2923    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272   -0.2630    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8762    1.2924   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267   -0.2628   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2645    0.4280    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  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  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6781

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.63
11 -0.15
12 -0.15
13 0.28
14 0.28
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.15
3 -0.57
4 -0.57
5 0.09
6 0.09
7 -0.15
8 -0.15
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
6 5 6 7 8 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00001A7D00000006

>  <PUBCHEM_MMFF94_ENERGY>
51.2056

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.262

>  <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17402049994376229071
10493431 412 18411702114178384761
10922049 32 18410859862469666178
10967382 1 18410573942201784675
10980938 120 18339360752020150441
11680986 33 18335996271850711819
12532896 13 18410577318194207814
12592029 89 18262236617118076762
12644460 14 18261959518211841859
13140716 1 18265613371497724600
13380535 76 18410573989446717251
14123255 52 18410853261105270021
14251717 144 18339356341363024479
14790565 3 18410864256222353280
14897335 6 18411417306312060750
16945 1 18410566292865056480
193761 8 18410854364912287331
19591789 44 18410576188470070243
204376 136 18409452496371388713
20510252 161 18055074521540187682
20602899 9 15985108543479725847
20645477 56 18338236067800419308
20645477 70 18192987128965156901
212916 134 18199730553573330624
21501502 16 18410845568824325507
21524375 3 18410292514469759754
22182313 1 18267610003078127687
23402539 116 18271519887927267908
23557571 272 17982747556255670164
23558518 356 17829606511175253904
25 1 18413103944237696132
2748010 2 18337972137274593423
298252 57 18409168826566072610
3071541 37 18335988558131178447
33824 294 18336547114865857859
366044 4 18410012143378824000
42630746 31 18341331085383762575
474229 33 18409449224038845387
53812653 166 18413669123300405536
58051976 378 18411699877038273085
7364860 26 18196091049351793814
81228 2 17759788639138848163
81539 233 18260547779810261879
8272917 22 18197220248452798797

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.8
7.38
2.92
0.65
0
2.54
0
-5.69
0
0
0
0
-0.04
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
631.157

>  <PUBCHEM_SHAPE_VOLUME>
176.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
