2214
  -OEChem-04262411373D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.1694    1.3316    0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361   -1.3477    0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -0.5751   -0.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -0.1600    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    0.3949    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    0.7897    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -1.5044   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -0.9494    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -1.8992   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    0.2512   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088    1.7192    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    1.9492   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    1.8443    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -2.2627   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -2.9498   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    2.0753    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    2.3198   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972    1.8210    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    1.2025   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    2.4895   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784    2.6637   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -2.3107   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2214

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.42
11 0.06
12 0.28
13 0.15
14 0.15
15 0.15
2 -0.53
22 0.45
3 -0.57
4 0.09
5 0.08
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
9

> <PUBCHEM_CONFORMER_ID>
000008A600000001

> <PUBCHEM_MMFF94_ENERGY>
41.7427

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412260670712565096
11206711 2 18412261770134139151
12932764 1 18041000609527688712
13380535 21 18267598917819822899
13380535 76 18267017267610449847
14325111 11 18411702097314740792
14897335 6 18338227142446486391
15775835 57 18260553277510890476
16945 1 18265615566215196730
17844478 74 18263374744464507899
18186145 218 18273222971520205504
19973954 147 18339645645775147272
20510252 161 18270965746777639033
20653085 51 18336555957844798256
20871998 184 18057331797231953527
21028194 46 18411142437153150948
21040471 1 18411700941657282354
21501502 16 18337104558259969843
21524375 3 18263078816991268293
23402539 116 18269545212341364879
23402655 69 18125706908602805317
23552423 10 18335703870893658530
23559900 14 18201163162154632022
241688 4 17836359724272403235
25 1 18122341277054440197
2748010 2 18412550894278863614
369184 2 18271810176250625242
5084963 1 18201725088840323874
528886 8 18339356349335761224
6333449 129 18411698781389024173

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.71
2.14
0.67
1.68
0.13
-0.03
1.62
-0.28
-0.87
-0.19
-0.12
0.1
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.474

> <PUBCHEM_SHAPE_VOLUME>
132

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$