201440
  -OEChem-12282221343D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.5795   -0.2997    0.1226 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.0424   -0.5796   -0.8710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    0.4427   -0.6980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0039    1.9212   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    1.9051    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    0.5057    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227   -1.6535   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    0.1792   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999   -2.3894    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488    0.4323    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -0.3211   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    0.1793    1.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183   -0.3221    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267    0.1833   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575    2.3338   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312    2.5644   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    2.0696    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674    2.6798    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    0.2453    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    0.4398   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -1.6556   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -2.2149   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -2.3552    1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -1.9849    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8525   -3.4432    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650    0.8252    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -0.5395   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    0.3682    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -0.5365    0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
201440

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
9
4
5
8
16
12
3
11
7
6
10
13
17
15
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.81
10 -0.15
11 0.16
12 -0.15
13 0.16
2 -0.62
26 0.15
27 0.15
28 0.15
29 0.15
3 0.41
6 0.27
7 0.27
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000312E000000001

> <PUBCHEM_MMFF94_ENERGY>
24.7179

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342453785228655373
11471102 22 17203608202995733474
124424 183 17773868706361831606
12500047 106 18266171738884116420
12716758 59 18269275664282697274
12932764 1 17530963558018705876
13294875 104 16760553090370996704
13538477 17 18040718060650794549
15219456 202 17917989486400723928
15279307 12 17968657099232231218
15653759 3 18202281398863904858
15669948 3 18260270732791781260
15852999 172 18121195620245016063
16945 1 18335983073495014125
17844478 74 18060138781797895840
19049666 15 17772761480524516070
200 152 15791728602886215752
20201158 50 17703788063994722758
20279233 1 17988920050834117014
20361792 2 17167858690324889677
20645464 45 18130779010689723232
20715346 28 17847058895933769796
20871998 184 18343586265342153695
20871998 22 18122348149255217395
21061003 4 17203333346516062570
21930827 45 18341332184573643368
22112679 90 18041293130949372885
23402539 116 18270385128014531685
23557571 272 18341335560919312348
23559900 14 18128257784369581614
2748010 2 18268420420636044845
3248919 1 18342165661917078572
369184 2 16271917203767530269
568465 68 17561081423481817090
6049 1 17917719019340848816
63268167 104 15267047134779844184
77492 1 17385727980299492004
81228 2 18410853270222478489
8809292 202 18201160932127686246

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
5.23
1.96
1.12
2.01
0.32
-0.06
1.4
-0.78
-2.53
-0.1
0.71
0.01
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.394

> <PUBCHEM_SHAPE_VOLUME>
147.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$