10176454
  -OEChem-04182418573D

 30 32  0     1  0  0  0  0  0999 V2000
    1.1368    0.8410   -0.7397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -1.3382   -0.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -0.8478    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    0.5237    0.5177 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1527   -0.5381    1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    0.4741    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101   -1.4168   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.4306   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -0.3904   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843    0.2568    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    1.3040    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524   -1.0329    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319    1.0300   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085   -0.2960   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -1.5569    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    1.4390    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -0.1317    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -1.4698    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    0.2862    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529    0.9327    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -2.3528   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493   -1.6489   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2915    2.3833    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    1.6853   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -0.1319   -2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -0.8359   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    2.3347    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   -1.9021    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614    1.8290   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446   -0.5628   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  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 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10176454

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
8
6
2
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.81
10 -0.14
11 -0.15
12 0.16
13 -0.15
14 0.16
2 -0.62
27 0.15
28 0.15
29 0.15
30 0.15
4 0.41
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 2 acceptor
6 2 10 11 12 13 14 rings
8 1 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
009B47C600000001

> <PUBCHEM_MMFF94_ENERGY>
42.0441

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342453733837208649
107287 299 16988848297523559822
10922523 26 18338800005279366119
12932764 1 17822576014673119709
13296908 3 18273501156372489503
13571099 22 18201439112616535135
13581323 91 18342171168012196515
14144814 61 18335138670229460321
14325111 11 18410292497632885945
14350558 41 18130791126824113766
15219456 202 18060701667142184814
15775835 57 17967817132562294717
16945 1 18266469878318072280
18186145 218 18186520973484791829
20201158 50 17989487407323854671
20279233 1 17418088811018334799
20645477 70 17345755179485067095
20671657 53 17701280039633714582
21501502 16 18411982472574134289
21524375 3 17974856373966600964
21730867 7 17346599672918436366
230 275 17240490225206302828
23402539 116 18341599417660476701
23557571 272 18273216408641326817
23559900 14 18200872856102876178
296302 2 17489583463434313329
3248919 1 18060701658842543537
474 4 17532379853407317596
57812782 119 18412258419980565621
7364860 26 18341895207947781576
74978 22 18261115157969832883
77492 1 17894911815180560425
8030462 33 17676214545710948465
9709674 26 18412548729716079927

> <PUBCHEM_SHAPE_MULTIPOLES>
278.15
5.84
1.46
1.08
3.2
0
0.08
0.11
0.06
-0.02
0.12
-0.67
-0.14
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.789

> <PUBCHEM_SHAPE_VOLUME>
148.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$