15939
  -OEChem-09272321003D

 28 29  0     0  0  0  0  0  0999 V2000
    3.4533    0.0007   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4534    0.0008    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7232   -0.0016   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232   -0.0016    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    1.1622   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    1.1621    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -1.1642    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212   -1.1641   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    1.1341   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    1.1340    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -1.1337    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -1.1337   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.0024    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133    0.0024   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299    2.0901   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    2.0893    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -2.0920    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -2.0925   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053    2.0056   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052    2.0027    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -2.0013    0.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087   -2.0042   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   -0.9926   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796    0.7207   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436    0.2810    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2793    0.9968   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -0.7194   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2453   -0.2693    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  CHG  2   1   1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
15939

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.21
10 0.21
11 0.21
12 0.21
13 0.49
14 0.49
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.21
20 0.15
21 0.15
22 0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00003E4300000001

> <PUBCHEM_MMFF94_ENERGY>
51.9161

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18410006654732327552
11471102 20 18334292067692847998
12236239 1 18410856559639789579
12251169 10 18410573985151451188
13221675 6 18410576184174849606
13380535 76 18410858758663532327
14144814 61 18410575058893275234
14325111 11 18410856551076371665
15442244 35 18194683657546639410
15536298 74 18342176665881532710
15775835 57 18410859858174718372
16945 1 18410856559639789574
17802600 8 18410569587105381761
18186145 218 17822282526403798303
18522853 276 18413669114816030912
200 152 18341889701778368805
20510252 161 17988647329069581185
20645477 70 18262513689226248939
21119208 17 18410856568229724197
21267235 1 18410865355733039139
23402539 116 17988636389903890133
23402655 69 18408881806865853253
23463225 33 18410292484436663270
23557571 272 17489314053015826208
23559900 14 18130503128488373984
26918003 58 17968097538376894667
3312278 4 18410294743879812787
3545911 37 18410856559650456038
42 15 18334577940652759651
474 4 17822860917160742620
5104073 3 18410575136202687442
57096353 35 18338517567934562919
69090 78 18343016701160156359
7364860 26 18344146990649929030
9709674 26 18413113865602250135
9981440 41 17399795394433719520

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
8.52
1.39
0.66
0
0
0
-0.01
0
0
0
0
0
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.968

> <PUBCHEM_SHAPE_VOLUME>
154.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$