119634
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -2.7768   -0.6259    0.8164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357    0.0446   -0.1167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4607    0.0303    0.2785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9174    0.7968    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -1.2336   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570    1.2837   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -0.2689   -1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -1.2748    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518    1.1937   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    0.0467    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112    0.0074    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    0.0331    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565    1.3958    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8177    1.1773    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -1.2727   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -2.1334    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    2.1523    0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    1.4934   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -0.0546   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    0.3148   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -1.3318   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -2.0419   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -1.5865    1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016    2.1242   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409   -0.6286   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.3965    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602    1.0017    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
119634

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
2
6
3
5
9
4
7
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.28
11 0.14
13 0.1
14 0.1
2 -0.04
24 0.15
3 0.09
4 -0.05
6 0.14
7 0.09
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001D35200000002

>  <PUBCHEM_MMFF94_ENERGY>
13.2249

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408604760184826432
11062470 55 13254801226362465680
12032990 46 18335709312717423394
12138202 97 16588844825062278575
124424 183 17241309314182189520
12716758 59 15697728046876823071
12932764 1 17704348866311593232
14325111 11 18411421738887095840
14993402 34 18273205413440471358
15310529 11 16443059500177016490
15775835 57 17775567524429759049
16945 1 18408315592874196452
17844478 74 17676211260045266285
19026448 4 15791726395779291284
200 152 18342165718126238871
20201158 50 18113617871863343555
21061003 4 18113905961132069805
23235685 24 18410011044056983368
23402539 116 15338833132572102769
23402655 69 18266722603364459605
2748010 2 18049434851713276068
29004967 10 18260551103919731216
369184 2 17530962471286276875
5084963 1 17676488405694832013
528886 8 18411134723202009483
63268167 104 18412256220830651066

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.27
1.28
0.95
1.52
0.01
-0.22
0.21
0.63
0.26
-0.01
-0.72
-0.06
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
444.969

>  <PUBCHEM_SHAPE_VOLUME>
129.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
