5370646
 OpenBabel05082101313D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.2627   -1.2134   -0.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -0.2166   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    0.1142    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -0.4155   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626    0.8457   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -1.0935    0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    0.9734    1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   -0.1548   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    1.0347   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591   -0.9044    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.1597    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    0.8705    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -1.0288   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    1.5347   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -1.9267    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274    0.6062    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    0.9790    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937    2.0106    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    1.8633   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -1.5856    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865    0.3069    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3075    0.7859    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    0.6950   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    1.8775   -0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5370646

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
12 0.06
13 0.15
14 0.15
15 0.15
19 0.15
2 0.03
20 0.15
21 0.15
3 -0.12
4 -0.18
5 -0.15
6 -0.15
7 0.14
8 0.49
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
6 2 5 6 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0051F31600000002

>  <PUBCHEM_MMFF94_ENERGY>
32.4839

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17748826323911378038
10857977 72 16988560225603708867
11062470 55 18261110759860037753
12932764 1 18334297565224691189
14144814 61 18260548922081613014
14251717 144 17967807262769893362
14325111 11 18260830422902032535
15775835 57 18409172125064142700
16945 1 17749399160963891126
18186145 218 16660359268829656537
19026448 5 18335136501223483511
200 152 18335696152547140895
20201158 50 16805321080858906690
20279233 1 15791733013954694440
20645464 45 15574716919455085665
20645477 70 17604133844754795075
20871998 22 17972872567401214578
22802520 49 14835022554933318768
23048698 100 18408045100044608616
23402539 116 17274813658379247804
23402655 69 18186516579517152509
3248919 1 18130793330242498575
57812782 119 17095238133475005543
581208 293 17894345601278886342
69090 78 16805325526419246091
77492 1 18411982463846900254

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
6.84
1.19
1.03
2.61
0.03
0.22
-0.44
0.03
-0.32
-0.03
0.2
-0.11
-0.87

>  <PUBCHEM_SHAPE_SELFOVERLAP>
494.567

>  <PUBCHEM_SHAPE_VOLUME>
139.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
