11074994
  -OEChem-12171809303D

 42 44  0     1  0  0  0  0  0999 V2000
   -1.7108   -0.8435   -1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -0.0634   -0.4879 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1583   -0.8224   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -1.5703   -0.4129 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1863    0.7178    0.5883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3602    0.5652    0.5372 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1274   -2.2150    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    2.2382    0.5123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9566   -0.7541   -0.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8640    1.8539   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -2.0525    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -0.7813    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926   -0.8857   -1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    2.6947   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    2.6900    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -0.7713    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    0.3674   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661   -2.1181   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998    0.4041    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    0.6324    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205   -1.8479    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -3.2849    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    2.6700    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    2.4042    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    1.6565   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -2.9075    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -2.1774    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269    0.0760    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529   -1.6825    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620   -0.7200    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518   -0.9206   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158   -1.7790   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -0.0069   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    2.4930   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464    3.7662   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    3.7838    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    2.3189    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333    2.3479   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    0.0381   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182   -1.7014   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -0.6797    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468   -1.6442   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  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 27  1  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 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11074994

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
12 0.09
13 0.09
17 0.1
18 0.1
2 -0.19
3 -0.19
4 -0.19
42 0.4
5 0.09
7 0.09
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 12 13 hydrophobe
5 5 6 8 10 14 rings
7 2 4 5 6 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
00A8FDB200000001

> <PUBCHEM_MMFF94_ENERGY>
58.9148

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.404

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18410858750163099791
10967382 1 18194122043206753777
10989021 7 18341613745454968209
11206711 2 18337392638880245999
11578080 2 17241860187051948852
11680986 33 18050297151891410819
12423570 1 14370018948360677714
12524768 44 18196654209758404739
13140716 1 18265617756912366259
13380535 76 17761768868455393243
13538477 17 17972604286083573390
144361 1 17700705217984368238
14614273 12 17972595489758423356
14817 1 8645326355952028136
15490181 8 17545600514410589521
161256 15 18339645641158543517
16945 1 18410572860060177043
193761 8 17834118923833078515
19868273 325 18339370660361918286
20510252 161 18339646616464058738
20511035 2 17910673490316184539
20588541 1 18050005798621859505
20645477 70 18197490930340569551
20871999 31 18267880401407483188
20905425 154 18052265286310661380
21501502 16 17978787132029914099
2334 1 18194401314949533697
23402539 116 18342444920516954982
23419403 2 17191441015628245680
23557571 272 18129395825958526942
23559900 14 17839745855984891734
241688 4 18411983546347522689
2748010 2 18121222236189140243
2897 32 16896238309821536136
57483677 51 18192425488138192104
7364860 26 18127982012033020064
81228 2 18268998583083950000

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4
3.1
1.05
0.19
1.85
-0.1
-1.33
-0.4
-0.06
0.24
0.37
-0.24
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.903

> <PUBCHEM_SHAPE_VOLUME>
183.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$