157342
 OpenBabel05082101313D

 35 37  0  0  1  0  0  0  0  0999 V2000
    1.4789    0.8274   -0.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    1.3138    1.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    0.4088    0.4684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9559    0.0364   -0.9423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5780   -0.9212    1.2500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3755   -1.4424   -0.7731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8795   -1.4948    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.9740    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -2.3007   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    1.5522    0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    0.9921   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    2.1844   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.9061    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    0.6091   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389   -0.6974   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675    0.1066   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -0.8083    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -1.7951   -1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612   -0.8756    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -2.5138    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -2.8790    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -1.6895    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201   -2.0610   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3396   -3.3677   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039    2.2962    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    1.1778    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    0.5368   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    1.2912   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    2.8411   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    2.7756   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362    0.5595   -2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4342    1.4550   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -0.8932   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -0.6593    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -1.5370   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 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>
157342

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
10
12
9
11
13
7
2
8
4
6
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.28
2 -0.57
3 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 3 4 10 11 12 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
0002669E0000000A

>  <PUBCHEM_MMFF94_ENERGY>
61.385

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.287

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18263084322912559964
10948715 1 18189903002237214981
12423570 1 15399937107926151545
12524768 44 17617373330451987281
12716758 59 18341601633805501064
13024252 1 17895765126171291415
13299463 15 18266181806324310180
14181834 199 17255631415233091821
144361 1 18188762851581216367
14817 1 7870845522270324361
15219459 52 17764012580872020959
16945 1 18054762045489573011
19837323 101 18186805806851803364
20473742 2 17173202106472251783
21524375 3 18191024508514021445
22344851 12 11465942992540046195
22344851 341 18046081366723392715
22802520 49 18341608273671855900
23419403 2 15838703154060899403
23559900 14 18200590295090185946
241688 4 18052820543888283498
2748010 2 18195794387607757025
369184 2 17703801365540158274
430814 3 17968655995446689237
5084963 1 18260550034493927966
528862 383 17902236602583392609
81228 2 18192425496897107377

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
3.38
2.41
1.32
2.77
0.63
-0.09
-1.02
0.85
-0.77
-0.09
-0.13
-0.09
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
642.247

>  <PUBCHEM_SHAPE_VOLUME>
170.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
