442519
  -OEChem-10012103373D

 38 39  0     1  0  0  0  0  0999 V2000
    2.3995   -2.0520   -0.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    0.6698    0.6081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0301   -0.5559    1.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -1.8900   -0.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6478   -1.9087    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.5052    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107    0.9491   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -0.7525   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -3.2923   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    1.6021    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -0.8716   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7967    1.0725   -0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    2.2119   -1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    1.4596    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    0.2241   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015    2.6289    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472    1.5247    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031   -0.5211    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.5251    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -1.7007   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -2.5840    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -2.3507    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999    0.1310   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -3.5211    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858   -4.0496   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689   -3.4360   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264    2.5685    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439    0.1056   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    1.7680    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    1.4462   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    2.0779   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    3.0659   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    2.4817   -2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    0.1171   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    3.1599   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    3.3276    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980    2.3125    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582   -1.9381   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442519

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
11 0.08
14 -0.14
15 -0.15
16 0.14
2 0.14
27 0.15
34 0.15
38 0.45
4 0.14
6 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 7 12 13 hydrophobe
6 2 3 4 5 6 8 rings
6 6 8 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
17

> <PUBCHEM_CONFORMER_ID>
0006C09700000002

> <PUBCHEM_MMFF94_ENERGY>
50.3677

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.321

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338792304244748791
10608611 8 18408885156798127001
10871710 139 17105948712465270052
10967382 1 18267870480043597978
11132069 177 17766566029176514888
11680986 33 18411984650407435602
12138202 97 18190163749791341381
12403259 226 18117839906557040911
12730499 353 18116993279042331493
13140716 1 18410582777044698987
13380535 76 18339912813983582456
13464514 151 17469313743401955021
13897977 150 18410576158758356833
14614273 12 18124594442588207840
14817 1 11070121113117212405
15219456 202 18408890663098960561
15490181 7 18409448124179220442
15852999 172 18056452110804547984
16945 1 18196100953530359386
18186145 218 18265891359340720869
193761 8 18341050838810195342
20871998 184 18119531191690232889
21041028 32 16969716486115755401
21160774 45 17836925968307205486
21501502 16 18338788026330740714
21524375 3 18261667082673672603
21947302 44 18340198605275967944
22182313 1 18335995267181408991
22802520 49 18261961743268742097
2334 1 18339648952562329186
23419403 2 15379753738227025518
23526113 38 17901954032669810859
23559900 14 18057906774344037220
238 59 17829856907858412181
25 1 18047471115161279389
257057 1 17186430244819271363
2748010 2 18337967764886771987
3323516 105 18192993712844235493
5255222 1 18126289889586907936
77492 1 17060340678366302625
7832392 63 17550382934757127985
81228 2 17904758130701654547
84936 182 18060128804542155161

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.59
3.28
1.02
0.26
1.54
-0.03
-2.84
0.08
0.47
0.66
-0.48
-0.14
1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.401

> <PUBCHEM_SHAPE_VOLUME>
183.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$