1712087
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
    0.4162   -1.0030   -0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    0.7622    0.6191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5654    0.5142    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -0.5508    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -0.7992    0.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8140   -1.2836   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510    1.8090   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -0.7797    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437    0.0825   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443    0.0419    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923    1.2067   -0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    1.1680    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422    1.4023    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    0.4312    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -1.1997    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6718   -0.3942   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200   -1.6456    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -0.9930   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628   -2.3659   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    1.4871   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    2.7552   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    2.0092   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -1.5730    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965   -0.7757    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    0.9786    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681   -0.1064   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    1.3044   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685    2.1554   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.0724   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  1  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1712087

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
2
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.14
11 0.14
23 0.15
5 0.42
6 0.28
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 9 10 11 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
001A1FD700000006

>  <PUBCHEM_MMFF94_ENERGY>
27.3066

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18202278117524844918
10857977 72 17530974600658938777
11031198 65 18060424646289237681
12423570 1 13393352932915019688
12897270 3 18131631205437070905
12932764 1 17603862295663341539
13839132 238 18186517678965470053
14344429 50 17894347774368788416
15219456 202 18337399338934405515
15310529 11 17274820238385098665
15775835 57 17846212318956211684
16945 1 18335421240190820274
17844478 74 18335148574635087065
18186145 218 18338519642926031739
19973954 147 18335140881895193437
20201158 50 18341896259850811195
21028194 46 18412537738788904185
21040471 1 17915174844034264514
21501502 16 18340203123681900543
21947302 44 18410014351092240856
230 275 18260817198687243649
23235685 24 18342451581942340945
23402539 116 18262502758845151999
23402655 69 18131346380755374869
3248919 1 18272650151742305819
5084963 1 18411133636628050609
8030462 33 17274835656900960195

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.79
1.49
1.02
3.35
0.39
-0.01
0.47
0.25
-0.77
0.33
-0.2
-0.01
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
428.346

>  <PUBCHEM_SHAPE_VOLUME>
131.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
