11830551
  -OEChem-12171808073D

 39 40  0     1  0  0  0  0  0999 V2000
    0.0904    0.6872    0.8053 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5460    1.0747    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726   -0.8390    1.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7867    0.8567   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -1.0675    1.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -1.7984   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724   -0.5769   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212    1.3640    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628   -1.3265   -1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.3329    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797    2.5893    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -0.5562    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    0.8111   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -3.0769    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    1.5255   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098    1.1216    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -1.1149    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    1.2797   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    1.4429   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -0.5443    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -2.1281    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132   -1.1427   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -0.5297   -2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    2.3729   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -2.1957   -2.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -0.7265   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -0.7494    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    0.6713    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    0.5227    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.8724    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    3.2273   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    2.8376    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -0.5336    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046   -1.2549   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -3.4454    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198   -3.7830   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    1.6827   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    0.9338   -1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094    2.5051   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  2  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11830551

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
12 0.14
13 -0.28
14 -0.3
15 0.14
24 0.15
3 0.14
35 0.15
36 0.15
6 -0.28
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 10 11 hydrophobe
6 1 3 5 8 12 13 rings
7 1 2 3 4 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00B4851700000001

> <PUBCHEM_MMFF94_ENERGY>
37.918

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.278

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339348708615308817
10702982 57 18054475206014359138
12138202 97 18267025144670180708
12326174 3 17916863508841643454
12423570 1 12329850551350788018
12524768 44 17836949045171703248
12725867 57 17764005992128301685
13299463 15 18121531035684302815
13464514 151 18123467185377332301
13571099 52 18341602720326764349
144361 1 16754700939731554330
14761567 1 17831330240143266263
14817 1 15113299271024470095
15490181 7 18338799038674678811
15852999 172 18187914050411667321
15881359 60 17771343363938421967
16945 1 18339360751825043113
20511035 2 18040989678640696392
20871998 184 17263855070455318793
21947302 44 18338234843417871749
22112679 90 17265265267206264641
23526113 38 18197523781933025918
2748010 2 18336834202958824401
4175511 318 17980771755045262124
4175511 376 18269545057690568845
5084963 1 18199209410436006998
7364860 26 18194951951326669347
81228 2 17473836494008943099

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.65
2.68
1.5
1.98
0.88
-0.35
-1.82
-0.38
-0.63
0.18
-0.4
0.18
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.483

> <PUBCHEM_SHAPE_VOLUME>
178.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$