13716139
  -OEChem-05032416513D

 29 30  0     0  0  0  0  0  0999 V2000
    3.0160   -0.0010   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033    3.4867   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067   -3.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    0.0001    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    0.0003    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    1.2024    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182   -1.2027    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    1.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -1.1495   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    0.0001   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    0.0007    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284    0.0004   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286    0.0011    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259    0.0009   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    2.4665   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -2.4660    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -0.0002   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    0.0009    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    2.9967   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175    2.9967    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -2.9988   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908   -2.1684   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -2.9985    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715    0.0003   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718    0.0016    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1119    0.0012   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 17  3  0  0  0  0
  3 18  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13716139

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.62
10 -0.15
11 -0.15
12 0.14
13 0.14
14 -0.15
15 -0.15
16 -0.15
17 0.48
18 0.48
19 0.15
2 -0.56
20 0.15
27 0.15
28 0.15
29 0.15
3 -0.56
6 0.07
7 0.07
8 0.17
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 1 4 6 7 8 9 rings
6 5 10 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00D14AAB00000001

> <PUBCHEM_MMFF94_ENERGY>
50.7382

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18123194502340724684
10967382 1 18410856594242231492
10980938 120 18337390542878429776
11725454 13 16810340424580749237
12236239 1 17703791418585700875
12553582 1 18194970634187045770
13140716 1 18266454498625650714
13583140 156 16589966425649023648
14178342 30 18053374689501451352
14251717 144 18411132537417304423
14790565 3 18338253651291683764
15219456 202 18113336423036134173
15309172 13 18337113466079852273
16945 1 18410575089532994180
1813 80 17914348883226944038
18186145 218 18342179976784463911
18219364 16 18191870247704120001
193761 8 17690279305116666118
20645477 70 18336255774201718335
20739085 24 18192174662096091841
21639500 275 18339633546725596061
22112679 90 17417807327446505801
2334 1 18410855498798737190
23419403 2 16095086996416045034
23598291 2 18059568075592428765
238 59 17901626588700115421
25 1 18337105782172662036
2748010 2 18408046225141267838
589210 1 17689712386529002333
77492 1 17775849012581430787
81228 2 17616524065088710977
8272917 22 18341339899078627567

> <PUBCHEM_SHAPE_MULTIPOLES>
355.49
5.6
3.36
0.94
2.29
0
0
0
0
-2.51
0
0.89
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.869

> <PUBCHEM_SHAPE_VOLUME>
188.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$