70693531
  -OEChem-12171808073D

 34 35  0     1  0  0  0  0  0999 V2000
    1.7049   -0.4287   -0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625    1.1895    0.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    0.0259   -0.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2278   -0.6457    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.4766    0.8598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4033    0.1502   -1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    0.5122   -0.4527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0823    1.4646   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306    1.7629    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -0.6649   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -0.7774    1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154   -2.0535    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    0.0435   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9396   -1.0552   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    0.3524    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869    0.9402   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -0.7760   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335    1.5159   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    1.5200    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    2.1887   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    2.6600    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084    1.9302    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -1.6794   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855   -0.1118   -2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391   -0.7369   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -1.0895    2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426   -2.1756   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398   -2.3231    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051   -2.8043    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430    0.1435    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0427   -1.5319    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -1.4195   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039   -0.6685    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -1.8660    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  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
M  END
> <PUBCHEM_COMPOUND_CID>
70693531

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0436B29B00000002

> <PUBCHEM_MMFF94_ENERGY>
58.9002

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9337452905656977209
12916754 54 17275102842996178742
12932764 1 17988932175758960580
13024252 1 12685098081213566709
13296908 3 17749394788718858378
14713566 1 18113890585301832147
14817 1 10788696997562126257
15775835 57 17531247202043448290
16945 1 18262525917029139653
18186145 218 18261939769957606308
19010151 120 17846774152603043615
200 152 18272920631476203206
21524375 3 17838063602170930089
23402539 116 18340758269848329565
23419403 2 17826793939157045841
23559900 14 18339911706420077424
3248919 1 18259983782259405740
369184 2 18272371970720622352
4175511 318 15936406710930129286
5084963 1 17417805153981940436
74978 22 18259706692481143028

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.87
1.62
1.38
5.76
0.11
0.05
0.62
0.3
-0.38
-0.39
-1.09
0.14
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
577.427

> <PUBCHEM_SHAPE_VOLUME>
163.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$