105595
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -1.3463    0.0732   -0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -0.9965    1.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    1.3007    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    0.9999    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790    2.1981   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    1.9661    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    0.2912    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0933    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493    1.0407   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -0.8578    0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -1.6949   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -1.7473   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    0.3866   -0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -1.0075   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -0.8593   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436    0.4922    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    1.9663    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    2.4921   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499    1.6755   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    3.1141   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    1.3942    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765    2.0599   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    2.9668    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -1.6992    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    2.1265   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -2.2274   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740   -2.4502    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -2.8326   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    0.9626   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861   -1.5166   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -0.1415   -1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -1.5027   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139   -0.2945   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
105595

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
14
18
6
20
19
16
22
21
32
23
12
9
30
27
29
38
36
25
17
35
10
15
4
11
40
5
13
28
24
1
33
37
31
39
3
7
26
34

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.66
11 0.06
12 -0.15
13 -0.15
14 -0.15
2 -0.57
24 0.15
25 0.15
28 0.15
29 0.15
3 0.28
30 0.15
4 0.14
7 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe
6 7 8 9 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00019C7B0000000E

>  <PUBCHEM_MMFF94_ENERGY>
43.9031

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18341609347429595239
11206711 2 18334863788059191046
11769659 78 18342739594165029702
12897270 3 18260268564149775232
12932764 1 17969509199790900336
13299463 15 18334289864337688780
15775835 57 18190474761595665756
16945 1 18268155433996546624
18186145 218 17749376079820400031
19422 9 18202009823765614926
200 152 18343297080703902694
20201158 50 18261670475502924026
20711985 344 18188762851792414473
20871999 31 18187077335021899461
21501502 16 18338237059610355938
21524375 3 16740290237758917652
22721475 48 18412267246112108618
22802520 49 18334867077940823394
23402539 116 17676769786625458316
23419403 2 14827319552346702863
23526113 38 17969210304358486451
23559900 14 18271514351967825736
2748010 2 18335139834102384936
2871803 45 18410570699760270606
58051976 378 18267872855682901764
6333272 397 8862951597416249711
7364860 26 17979350090720995525
81228 2 18261106361851047809
83771 10 18343585174209320667

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.08
2.2
1.08
0.39
0.46
0.06
-2.7
-1.77
-0.75
-0.18
-0.4
0.1
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
605.198

>  <PUBCHEM_SHAPE_VOLUME>
172.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
