15051741
  -OEChem-05052419353D

 34 37  0     1  0  0  0  0  0999 V2000
   -1.8259    0.7167   -1.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933   -0.8292   -0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -2.8074    0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    2.4593    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220    1.1497    1.6719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    1.4397   -0.7483 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3791    0.3581    0.9656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6324    1.8801    0.6615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2242   -0.3032   -0.3876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2663    2.3618    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -1.3376   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    0.6941   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -0.7216   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327   -2.6503   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -1.4565   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    1.3290   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    0.5749   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -0.8118    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    1.2356    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -3.2813    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734    0.0631    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291    2.1854   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    1.4071    2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190    3.3735   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    2.3917    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1891   -0.2562   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -3.0163   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -3.4165   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956    2.4119   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -1.4013    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323    0.5858    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -4.3611    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -2.8099    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2116   -3.0903    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051741

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
7
1
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.26
10 0.46
11 -0.17
12 0.1
13 0.03
14 -0.3
15 0.08
16 -0.15
17 0.09
18 -0.15
19 0.42
2 -0.68
20 0.28
21 0.1
22 0.1
23 0.36
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.06
4 -0.57
5 -0.68
6 -0.49
7 -0.04
8 -0.04
9 0.79

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00E5ABDD00000002

> <PUBCHEM_MMFF94_ENERGY>
124.4335

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.181

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18341060708275861161
108231 29 17691401232084048295
10967382 1 18410288151036240294
1100329 8 17907581681094036291
11471102 22 18118983394149115657
12202030 40 15648472021728077211
12251169 10 18123753049878756163
12382932 28 18413112748989387089
12390115 104 18127148561388414400
12553582 1 17545032711192233158
12892183 10 18119556291901461905
13027679 85 17981602990014166421
13032168 30 18196932399106278570
13140716 1 17979358886723898833
13583140 156 16660910193186489524
14178342 30 18411695508792710952
14223421 5 18335146332324606843
14614273 12 18188477064457289116
14617773 55 17987215777946753567
14787075 74 17979910841249994551
15309172 13 18334576879970125204
15375462 189 17973168318474677298
15534591 1 17846225461603603593
15775835 57 18201728331382565233
16945 1 18336827502677733566
18186145 218 18341897394402815476
19591789 44 18337962194889397006
20510252 161 18124311872642828170
21029758 11 17549253083237455318
21501502 16 18343015549750016902
21524375 3 18341325691195021526
22445834 79 18265339395586159945
23236772 104 18343865545484801361
2334 1 17905606957883477142
23402539 116 17916298510579193175
23419403 2 12618330044533303293
2748010 2 17975127643731069308
31174 14 18046921376395164483
34934 24 18341604975606796183
4175511 71 17691125937855569806
43471831 8 18335415781582909570
458136 41 18262819388429724246
57003041 12 18339930410612190064
58807428 26 18408037429602114578
5939293 188 17619352004726510240
7097593 13 17830172402896852363
7364860 26 18196936578594871158
81228 2 17903637724479852970

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
5.73
3.29
1.07
2.46
1.79
-0.24
-3.22
-0.86
1.2
-0.71
-0.69
0.17
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.086

> <PUBCHEM_SHAPE_VOLUME>
201.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$