34312
  -OEChem-03112017393D

 31 33  0     0  0  0  0  0  0999 V2000
    1.0960   -3.0625   -1.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    3.0768   -1.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276    1.0360   -0.2790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    2.7977   -1.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541   -0.9569   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    0.2999    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -1.5179   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    0.4482    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -0.9074   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -1.9159   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -1.6674    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485    0.8401    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    1.2781    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -1.3751    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072    2.3547   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -1.1265    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    0.1274    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    0.7998    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429   -0.5291    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929   -2.4059   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -0.8064   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086   -2.6464   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468    1.8100    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    2.3148    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -2.4093    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143   -1.6835    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    0.5487    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    1.4654    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -0.9105    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    3.7268   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    2.2178   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34312

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.42
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.69
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.29
30 0.37
31 0.37
4 -0.8
5 -0.14
6 0.12
7 0.2
8 0.12
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 4 donor
6 5 6 11 12 16 17 rings
6 8 9 13 14 18 19 rings
7 3 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000860800000001

> <PUBCHEM_MMFF94_ENERGY>
97.4399

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.468

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18343576343909638650
11680986 33 17837483056100090902
12035758 1 17618789050441322385
12251169 10 18344148098266461474
12382932 28 18201441350384219411
12400797 245 18335706069473828651
12403814 3 18338780317260207120
12423570 1 9813027556020487687
12553582 1 18261404367998150811
12633257 1 18055077562134596419
12644460 14 17901140647663343681
12696612 119 18339089275447840363
12716301 132 17541106367763560219
13140716 1 18341604863858180914
13172582 1 18340767147260808986
14178342 30 18342189877196018211
14223421 5 18267866081891819322
14817 1 14942863076133933373
15279307 12 17545327835263293565
15309172 13 18273206521763774498
15881359 60 18126825145585903623
16945 1 18131075883240228163
18219364 16 18057874762960489752
19049666 15 17762056540816665354
19930374 2 18338790113816760847
20871998 184 18338226081579365636
21421861 104 17686088349693261267
21756936 100 16485832800859362992
22149856 69 17270645385205134651
23184049 59 18341891939118966850
2334 1 18341322392369948966
23388829 49 18127968809678131127
23463225 33 18338518641702831675
2748010 2 18053385396527885494
6786 2 15729215586269569910
6992083 37 18196923590249706094
81228 2 17971486095754063249
84936 31 16127539146576847566
90316 7 18260546671566463265

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
5.2
2.99
1.36
0.19
0.88
0.03
-1.09
3.2
0.23
-1.65
-0.3
0.17
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.433

> <PUBCHEM_SHAPE_VOLUME>
194.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$