408120
  -OEChem-03232321013D

 44 48  0     1  0  0  0  0  0999 V2000
    1.6014    1.0890   -0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    3.6409    0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -0.4401    0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544   -1.5658   -0.5684 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6847    0.2059   -0.4743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7288    0.1834    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -1.1899    0.6984 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1877    1.4803   -0.6225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3262   -0.2015   -1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   -0.7443   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884   -2.2724    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546   -1.4958   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -1.9403    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   -0.2108   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    2.5238    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    1.2240    1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772    2.4005    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -2.6938    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -0.7886   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -0.9375    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   -2.2021    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037    4.6328   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -0.6976   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -1.2123    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    1.9417   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -0.3325   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798    0.6109   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -3.2590    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -2.3564    2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -1.6288   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -2.3559   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    1.1800    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    3.1834    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -3.6417    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852    0.2806   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613   -0.9063    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103   -1.1574   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -2.7984    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719    5.4986   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    4.9627   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    4.2860   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295   -0.2384   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -0.2562   -2.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -1.7750   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 15  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
408120

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
8
5
6
2
7
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.14
11 0.14
12 0.27
13 -0.14
14 0.08
15 -0.06
16 -0.15
17 -0.15
18 -0.15
19 0.27
2 -0.36
20 0.08
21 -0.15
22 0.28
23 0.28
3 -0.36
32 0.15
33 0.15
34 0.15
38 0.15
4 -0.81
5 0.28
6 -0.28
7 0.41
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
5 1 5 8 10 14 rings
6 10 13 14 18 20 21 rings
6 4 5 6 7 9 12 rings
6 5 6 7 10 11 13 rings
6 5 6 8 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00063A3800000001

> <PUBCHEM_MMFF94_ENERGY>
93.6477

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.649

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17250921494109427613
10863032 1 18264758866621921759
10871710 139 18337968778810537100
10948715 1 16826419321521096401
1100329 8 18265073464053908865
11578080 2 17771870975286346473
12423570 1 11142477774233375853
12553582 1 18408891719718898754
12788726 201 18192425277589797056
13004483 165 18268412556493001043
13027679 85 18335147521893293683
13132413 78 18412262801227152105
13140716 1 18335151898981939848
13681431 1 18055326266526636293
13965767 371 17265010223675027041
14178342 30 17615384992886930730
14617773 55 18194951951005299370
14955137 171 18268172957627118891
15230672 131 17253148040197148412
15852999 172 16967135378158513367
15906896 17 17621017782207050639
16945 1 18113612425982228399
18393751 57 17699540827535733090
19765921 60 17551226702773086693
200 152 18409441488233442430
20600515 1 18122876932427249594
21029758 11 18410572920163131030
21197605 99 17400655822633828289
21524375 3 17478044960695029224
21731228 192 17188126795539813384
22112679 90 18202014230323140661
2334 1 18338525243368466808
23388829 49 18410295782987383890
23419403 2 17771306942874604729
23559900 14 18123468542792576880
238 59 17618759784729651503
2748010 2 17537720275698528403
34934 24 18338803290797654097
350125 39 17468485166742512706
5845 1 16626538321060585725
598444 67 16179615770990483865
7471813 234 17987785445302781255
81228 2 18270405983695180416
9981440 41 17046532229344366937

> <PUBCHEM_SHAPE_MULTIPOLES>
450.74
5.21
4.11
1.42
3.71
5.4
-0.27
-3.11
-1.54
-0.48
0.68
-0.57
-0.26
-0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1014.729

> <PUBCHEM_SHAPE_VOLUME>
236.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$