75129
  -OEChem-10101916183D

 23 23  0     0  0  0  0  0  0999 V2000
   -1.4438   -0.7572   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -0.3705    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.3692   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    1.0494   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -0.9445    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    1.4742    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    0.4752   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    0.0841    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    0.3586   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -0.4032    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -1.4672   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -2.3657    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    1.7841    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    1.1107   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -1.6418   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -1.0006    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    1.5620    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    2.4657   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.7730    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    0.4968   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    0.4979    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759    1.0222    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686   -0.0732   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75129

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
6
2
8
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.36
2 0.28
21 0.15
22 0.15
23 0.15
8 -0.07
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0001257900000001

> <PUBCHEM_MMFF94_ENERGY>
14.8631

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342176639558042398
12932764 1 17775281698978270473
14325111 11 18410293648689259545
14390081 3 18411981394732502385
20201158 50 18335984177248829123
20651381 32 18334572417377597053
20871998 22 17982453698471533030
21040471 1 18122627416534088408
23235685 24 18334855064880515884
23402655 69 18341040844790439685
23552333 60 18411700950579442224
23552423 10 18263363753447836479
2748010 2 18123195859592373790
29004967 10 18333739013222770474
3248919 1 17561370573554360647
528886 8 18411696612446240618

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.65
1.4
0.67
3.51
0.08
-0.01
0.39
0.31
-0.77
0
0.01
0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
344.937

> <PUBCHEM_SHAPE_VOLUME>
108.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$