71087870
  -OEChem-04232406253D

 25 26  0     0  0  0  0  0  0999 V2000
   -4.7703   -1.1679    1.0280 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -0.2538   -0.5891 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -2.7065    0.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    1.0976   -1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    0.4967   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    0.9495   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -0.8837   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    1.3145   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049    2.0265    0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519   -1.4462   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892    0.7522    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855   -0.6281    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    1.8578    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -0.3804    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    0.6345    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -1.6628    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    0.6258   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    2.1569   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -1.5333   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    2.3913   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    2.9768    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -2.5207   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160    1.3885    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    2.6779    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    0.4941    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  2 14  1  0  0  0  0
  3 16  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71087870

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
11
10
9
8
5
2
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.19
10 -0.15
11 -0.15
12 0.19
13 -0.15
14 0.38
15 -0.15
16 0.48
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.56
4 0.29
5 -0.14
6 0.17
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 2 6 9 13 14 15 rings
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
043CB6FE00000001

> <PUBCHEM_MMFF94_ENERGY>
33.6831

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18127687355880818921
10799339 124 18342174479368853721
1100329 8 15890811819093997413
11543360 7 10953461847052072345
12006461 19 18260553302995773195
12251169 10 18271524298800632437
12507560 40 18412260636363369717
12633257 1 17989215823815192779
12670546 177 8574433093525852385
12892183 10 18343584070524253065
13296908 3 18040707052581173188
13533116 47 18341610456148550315
13675066 3 18260829341208499337
13764800 53 13973409131370285389
14252887 29 18187645846662517736
14289901 80 18200026373440226609
15239191 94 17749106656073470626
15375462 189 18413105052866779182
15527383 91 18272367543057642248
17804303 29 18339086986203742247
1813 80 17385445414290448780
19107657 162 17968379056187279195
193927 3 17241062001902957027
20281475 54 18261396620030077908
20361792 2 16588298423470071373
20442098 301 18341604962299628006
20559304 39 18336271261400457853
20645477 56 11024107668233717277
20645477 70 18264467598782179583
20871998 22 18261109673191367476
21065199 12 18412260653400768897
22169311 14 18342175523056533941
22445834 79 18341609364635753773
23227448 37 10447631492808320187
23559900 14 18409725149321918533
31174 14 18411412947105066540
43658 37 8357961256881293214
458136 41 18267020747045909320
5104073 3 18342179955763172331
5262128 65 11675420882780319712
6049 1 18260818264066292036
7097593 13 18272365416542558444

> <PUBCHEM_SHAPE_MULTIPOLES>
312.04
8.05
2.26
1.03
2.62
0.64
-0.08
3.68
2.84
-2.02
0.17
0.2
-0.19
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.244

> <PUBCHEM_SHAPE_VOLUME>
171.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$