175661
 OpenBabel05082101313D

 40 41  0  0  1  0  0  0  0  0999 V2000
    3.2282    2.2915    0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -0.7537    0.3506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4114   -0.3507   -0.1407 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4051    0.0418    0.4736 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0022    0.3343   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    1.0241    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -1.2283   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -1.4050    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -1.0039   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    1.0821    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    0.4543   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824    1.4533   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -2.1225   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -0.9367    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2103    0.3495   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6332    0.7698   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -0.8427    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -0.2861   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -0.0151    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332    1.2919    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    0.4976   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215    1.8170    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382    1.0021    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -1.3614   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -2.1304    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -1.7164    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629   -2.2957   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595   -1.6835   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -1.1574    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    0.5663   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677    0.8989    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    1.8148   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    2.2983    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -2.8181   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -2.6606    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -2.0614   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426   -1.7018    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529    1.4581    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3209   -0.0823   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7329    1.2764   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  1  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  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
M  END
>  <PUBCHEM_COMPOUND_CID>
175661

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
29
32
10
23
20
16
25
12
19
22
14
5
28
8
31
21
17
4
26
7
27
11
2
15
13
30
18
3
6
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
11 0.06
12 0.14
14 -0.29
15 -0.28
16 0.14
37 0.15
4 0.06
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
5 4 7 9 10 11 rings
6 3 6 8 12 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0002AE2D0000001D

>  <PUBCHEM_MMFF94_ENERGY>
32.7711

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18259700108396492189
10608611 8 18409729564532195224
11471102 20 18412263926508486166
12107183 9 17616248087601308008
12596602 18 14201404884439569061
13081056 2 18408885131228581901
13533116 47 17096076983780389195
14123238 8 8862939481107668691
14252887 29 12179840568222349632
14415576 193 18411140229561137918
14528608 73 18412539925296295735
15196674 1 18410574019811850403
15242439 84 18408325475377777102
15536298 74 18412544340396296064
17802600 8 18410008814963980720
17834072 33 18342453764207681591
17834072 8 18342181038105668302
18186145 218 17968087638261057662
200 152 17775564226258846483
20645477 56 18187646873818915493
20645477 70 18272373018941088998
21267235 1 18411708664145805971
212847 35 18261112967821485052
21524375 3 18409167692679089602
21652331 79 18335420166533639141
221357 26 18343019956450207948
23402539 116 18272081716783325239
23402655 69 18342458153569072070
23559900 14 18341891918055483128
3004659 81 18261400984661661382
351380 180 18411980260618361188
3545911 37 18408887338620037548
4028521 119 18261387824169229077
4214541 1 18410012130572939387
474 4 17749114412752752068
495365 180 17632284714465201042
4990 188 18131638867753809166
5104073 3 18409167731491908827
522135 26 18408603643693861026
542803 24 17240204339166135078
58051976 100 18411419526905384414
58051976 378 18272653415564152775
633830 44 18187078485746281534
69090 78 18342736333968613862
77779 3 18410013251480353834
9709674 26 18412270544663374886

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
11
1.86
0.68
2.59
0.02
0
2.52
1.28
-0.56
0.02
-0.01
0
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
657.245

>  <PUBCHEM_SHAPE_VOLUME>
188.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
