108377
 OpenBabel05082101313D

 43 44  0  0  1  0  0  0  0  0999 V2000
   -0.3061    1.0443   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -0.0475    1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    1.0473    0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3496   -1.0469   -0.7497 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9564   -1.0917   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.3725    0.4900 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3686    0.3663   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    0.4817    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -0.9280    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    2.5626   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -2.1624    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023   -1.4365   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    0.5307    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    0.7555   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    0.1307   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -1.3780   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    0.7994    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -1.8481   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.4142    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    0.6256   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    0.5506   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    0.4582    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    1.0662    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658   -0.9805   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   -1.7035    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    2.9634   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    2.9297   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    2.9798    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -2.3054    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -3.1294    0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998   -1.8806    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -0.7102   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563   -2.3681   -1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -1.6800   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    1.8390   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    0.3552   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161    0.3083   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738   -1.8677   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7903   -1.8081   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -1.6569    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886    0.4757    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5508    1.8892    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670    0.5552    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 19  1  1  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108377

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
24
13
19
17
28
18
26
14
31
4
8
22
15
9
12
29
2
6
27
20
5
23
30
11
7
3
10
25
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 15 16 17 hydrophobe
3 5 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001A75900000018

>  <PUBCHEM_MMFF94_ENERGY>
74.9781

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18343017796392569543
11471102 20 18410571769096220941
12932764 1 18187644665963047757
13134695 92 18262231123786254940
13296908 3 18272089413823544879
14251717 144 18411978078970192669
15775835 57 18411419535405219420
15852999 172 17022906739725453907
16945 1 18343033176728361902
18175812 5 18114185258760503181
18186145 218 18342177756534369669
19050596 39 18408886231040604177
19422 9 18131353033590871893
200 152 18201715150570681459
20645477 70 18341889671871964095
21524375 3 18195241341986414580
21730867 7 18410007723931264557
221490 88 18337397139853393851
2255824 54 18410015442077244148
22854114 111 18409165519425443005
22892500 29 18186514397547029020
23402539 116 18336817632853508244
23402655 69 18410856521344105045
23557571 272 16486700147391545840
23559900 14 18342736291208838350
2748010 2 18119545459571492786
2838139 119 16055168389852740272
2871803 45 18263352737637911943
296302 2 18259988192710783781
3060560 45 18272932678637968126
3286 77 18261104179838349764
474 4 18340203115081611520
5104073 3 18413387657325028355
57812782 119 18186515505743517189
581208 293 18411980282003656808
6333272 397 18335979890802785568
633830 44 18411425028926970901
7364860 26 18266454313241170714
7832392 63 17983021050476288993
9999458 23 18259704510331743342

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.12
1.96
1.12
6.92
0.12
0.03
0.62
-0.2
-0.94
-0.1
-0.09
-0.16
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
701.324

>  <PUBCHEM_SHAPE_VOLUME>
199.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
