21332696
  -OEChem-04262404493D

 22 24  0     0  0  0  0  0  0999 V2000
    3.8474    2.5754   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    2.5755   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -2.3575   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -2.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    0.0301    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.0301    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3719   -1.2133   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   -1.2133    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    1.1989    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184    1.1988   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636   -1.2625   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635   -1.2626    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    1.1325    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    1.1325   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359   -0.1036    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    2.1835    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567    2.1834   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -2.2258   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709   -2.2258    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193   -0.1854   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194   -0.1855    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21332696

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 0.18
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.31
4 -0.31
7 0.31
8 0.31
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 3 4 5 6 7 8 rings
6 5 7 9 11 13 15 rings
6 6 8 10 12 14 16 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>
014582D800000001

> <PUBCHEM_MMFF94_ENERGY>
49.1332

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.28

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16537358789165167695
10608611 8 18410854364911832613
10967382 1 18410573985204237636
11471102 20 18194679268000379101
12173636 292 18338796826734652373
12346645 44 18337389443393045856
12390115 104 18270420376162809417
12403260 363 18338783572439267662
13140716 1 18335983073378794416
13380535 76 18410854364911923555
13583140 156 17095511903417777873
13897977 150 18337669698794158397
14144814 61 18409448102487794352
14325111 11 18410573993746770912
14415576 193 18410295796004330020
14897335 6 18339076094388218852
15196674 1 18410573989446476900
15442244 35 18338233739648245354
15536298 74 18342177778209490670
15775835 57 18410579482709628997
16945 1 18410575076078873799
18186145 218 18201449046965613456
20510252 161 18270405013296328737
21267235 1 18410582785539849895
21501502 16 18410851066376754415
21524375 3 18410570690911807946
2334 1 18410855494493220392
23463225 33 18335417937556161402
23558518 356 18188212116557054587
23559900 14 18200875081112089878
238 59 17396378799341257293
25 1 18265332815659430095
2748010 2 18410016537056508367
3071541 12 18267870479896028334
335352 9 18194401078684251646
474 4 18339080367918030553
5104073 3 18408604755557635177
58051976 378 18268146633461091500
633830 44 18271807878322004437
69090 78 18341327876906224295
7364860 26 18197216936431912790
7832392 63 18339641122794588093
9709674 26 18412831299830329854

> <PUBCHEM_SHAPE_MULTIPOLES>
323.05
6.96
2.8
0.61
0
0.47
0
4.47
0
0
0
0
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.503

> <PUBCHEM_SHAPE_VOLUME>
177.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$