1715213
 OpenBabel05082101313D

 35 35  0  0  1  0  0  0  0  0999 V2000
   -4.2583    0.9206   -1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.2737   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.0729    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -0.6710   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465    0.1067    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    1.7206   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -0.6905    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -1.0268    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367   -1.1015   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    0.6626    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    0.1733    0.5638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0206   -1.4154   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    0.3486    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973   -0.2665    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    1.0385   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773   -0.4348   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524   -1.7234   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -0.5592   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727   -0.9010    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312    0.2594    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    0.8207    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639    1.9130   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    1.9099   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1717    2.4595    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -1.7933    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6407   -1.4793   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -1.7084   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    1.4713    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    0.8230    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -2.2282   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    0.9210    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2503    0.5978    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991   -0.8046    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987   -0.9273    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    1.7798   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  1  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1715213

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
3
10
2
11
14
12
9
8
7
4
13
6
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 0.06
12 -0.15
13 -0.15
15 0.45
2 0.14
27 0.15
28 0.15
3 -0.14
30 0.15
31 0.15
35 0.06
7 -0.14
8 0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
4 2 4 5 6 hydrophobe
6 3 7 9 10 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
001A2C0D0000000A

>  <PUBCHEM_MMFF94_ENERGY>
51.0098

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 17603582997881739236
11132069 177 18273208711996381914
11401426 45 17132112429160774322
11471102 20 17917996070559214794
12236239 1 15285360626691357539
124424 183 18334850610804114947
12670546 56 17168134659121930225
12892183 10 16805322214498287649
13081056 2 18334864930362340117
13296909 8 16298381362580392719
13583140 156 17894905248112294129
13675066 3 16732701644816132379
13705890 14 12391516386443778028
13760787 5 17846502521316822324
14289901 80 16951135091503489480
14943859 89 18259981587056227523
14993402 34 16271923818006473797
15209294 21 15647048231869609741
15219456 202 18336266743432141063
15239154 128 17530684320408778524
16945 1 17417819482246177594
18186145 218 18343871004304046518
19026448 4 17967537869388298530
19026448 5 16950281823335980138
19422 9 15791733005211902531
200 152 16200434650105574134
20645477 56 18337112379210546248
20645477 70 17988374697562616102
21256008 61 15697704991429139561
22485316 2 10015581683896376173
231179 274 18333729100322154614
23402539 116 17604147121157882115
23402655 69 17418095361165455201
23557571 272 18114476578155625869
23559900 14 17703514385190704240
25 1 18130792247937236995
2748010 2 17343493702904426218
4047638 21 18335990830406189920
42 15 16587739824080975011
4990 188 15339125632186257276
53428517 29 17022617572404014061
633830 44 17131843078787088888
69090 78 16559027194940220718

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
9
1.34
1.24
3.29
0.2
-0.19
-1.88
-0.92
-0.67
-0.21
0.51
-0.27
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
616.004

>  <PUBCHEM_SHAPE_VOLUME>
177.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
