2760014
  -OEChem-12282221203D

 24 25  0     0  0  0  0  0  0999 V2000
    1.4735    1.1304   -0.4083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -0.2620   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    0.6597    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    0.8317    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -0.0837   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   -1.5278   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -0.6060   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3167   -1.6997   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221    1.8287    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -1.1058    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -0.8651    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    0.3722    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    1.3276   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    1.8253    0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -2.4021   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -0.7538   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -2.6841   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973    2.7358   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975    1.6683   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766    1.9979    1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -2.0679    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342   -1.6379    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    0.5824    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372    2.3088   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2760014

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
6
2
4
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 0.15
15 0.15
16 0.15
17 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.14
4 -0.15
5 0.31
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
002A1D4E00000003

> <PUBCHEM_MMFF94_ENERGY>
40.0893

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341890826791158320
10980938 120 18259984842947360354
11132069 177 18411694370510332816
12162725 195 18409728482189867655
12251169 10 18408324363070885777
12491281 212 18335990821499802769
12500047 106 18272362057899128090
12932764 1 17560796692650753618
13380535 76 18342456989738696303
14144814 61 18409165515172608738
14325111 11 18410575088963353448
14897335 6 18412260601918845573
15442244 35 18337669694520368066
15536298 74 18413107273501975666
15669948 3 18200590414199413455
15775835 57 18408327670042891777
16945 1 18263639567694678215
18186145 218 18113616764009720374
19422 9 18334576858305423682
200 152 18340755048797086847
20279233 1 16200148789961875750
20510252 161 18202288013276967339
20711983 171 18342740710524197997
20871998 184 18130510850539249271
21267235 1 18409456902923646266
21501502 16 18409447011603089310
21524375 3 18269553845668442281
22445834 79 18260824882362851666
2255824 54 17894631470302702418
23402539 116 18272641364666434383
23402655 69 18408602552381972884
23463225 33 18408602539576127054
23559900 14 17988641866414148458
2748010 2 17328578423719859039
474 4 17532659133908850084
5104073 3 18409446990354996648
57096353 35 18192993935697251542
69090 78 18411695461732537399
7364860 26 18342176605731391814
74978 22 18411418431646174900
7832392 63 18410292497553901028
9709674 26 18413112779117962014

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
6.55
1.78
0.68
1.23
0.01
0.01
1.42
0.34
-0.93
-0.05
0.06
0
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.042

> <PUBCHEM_SHAPE_VOLUME>
143.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$