13192443
 OpenBabel05082101323D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -1.5550   -1.4101   -0.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -0.8508   -0.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -0.7071   -0.3233 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4869   -1.3632    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548   -0.5717    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328    0.6896   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842   -0.4965   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630    0.7929    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    0.3234    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948   -0.5517   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809    1.7660    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    1.9505    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.4286   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   -0.7719   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7382   -2.3918    0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -1.4562    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    0.3797    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -1.1508    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -1.5144   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -0.0750   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    1.3324    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884   -0.1369    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    1.9354    1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    2.7171   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    1.6390   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    1.7476    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    2.1516   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    2.8596    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732   -0.5620   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381    1.0150   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357    0.9205   -1.8396 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  6  1  0  0  0  0
  3 14  1  6  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13192443

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
23
13
17
20
16
19
4
24
12
2
3
15
18
14
21
7
5
11
9
10
8
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.71
11 0.14
12 0.14
2 -0.57
3 0.42
6 -0.28
8 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
4 4 5 7 9 hydrophobe
5 1 3 6 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00C94CFB00000017

>  <PUBCHEM_MMFF94_ENERGY>
14.2937

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411130304018492840
11769659 78 9799392426219473232
12119455 92 14490465413645449986
12186901 62 18202285779466783237
12932764 1 17131534090276422646
13380535 21 18198906907415498715
14325111 11 18410571743421252266
14993402 34 18412537726009367431
15536298 74 18200027486127211784
15775835 57 18261958449134314640
16945 1 18269536356282148683
18186145 218 17967813804426941998
19422 9 18335697191987411426
20300324 65 18341898510956811420
204376 136 16298393478577698162
20711983 171 18341048519495817302
20871999 31 18342455941275942317
21501502 16 18196927782101123651
22485316 2 10952051139558714302
23236772 104 18260546693325876667
23402539 116 18411413987093456476
23557571 272 18131080333148002988
23559900 14 18057604266495772214
2748010 2 18126564514481320991
528716 315 18411139151534883038
57096353 35 18335693957845395606
7364860 26 17985258827285088896

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.18
1.68
0.87
6.2
0.44
0.06
1.21
-1.71
-1.11
0.13
0.49
-0.09
-0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
508.35

>  <PUBCHEM_SHAPE_VOLUME>
154.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
