21145476
  -OEChem-05032419143D

 33 35  0     1  0  0  0  0  0999 V2000
   -1.8968   -0.4892    0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    2.5916    0.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049   -2.0763    1.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.1704    0.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    1.2562   -1.6045 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -1.7246   -0.7663 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    1.4288    0.8642 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    0.6642    0.3189 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -1.4107   -0.7982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7402    0.5093   -0.9916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5679    1.3627   -0.5277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9270    0.4998    0.5622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1383   -0.2087    0.2929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9035   -1.5017    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    0.2838    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -1.3800   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -0.6939   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575   -0.4723   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    1.5314    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -0.2279   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903    1.6154   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    1.0806    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077    0.4501    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   -2.2241   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405   -1.3240   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576    0.6171   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861    1.7276   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096    3.0659    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -1.9642   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903   -2.9016    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    2.4301    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -2.2591   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6408   -1.2265   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21145476

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
22
15
13
6
23
11
10
14
19
5
18
17
3
16
7
9
21
2
12
20
24
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.27
11 0.28
12 0.54
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.41
19 0.47
2 -0.68
26 0.36
27 0.36
28 0.4
29 0.15
3 -0.68
30 0.4
31 0.15
32 0.4
33 0.4
4 0.05
5 -0.99
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 cation
1 5 donor
1 9 donor
3 4 6 16 cation
3 7 8 19 cation
3 8 9 18 cation
5 1 10 11 12 13 rings
5 4 6 15 16 17 rings
6 7 8 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0142A78400000001

> <PUBCHEM_MMFF94_ENERGY>
38.7568

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.299

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340483383240895216
11615757 297 17775566442076940354
12032990 46 18342744000922788186
12236239 1 16272208596076720539
12403259 226 18413106160804895656
12403259 415 18411701010666980864
12916754 54 18341899601282457714
13296908 3 18411134749230262921
13583140 156 17678427909951940192
14289901 80 17748829613576771386
15219456 202 18412259545203981393
15653759 3 18260268542416521504
16945 1 18201995508645054502
17844478 74 18413110580194263993
18175812 5 18409444782478185149
18186145 218 18410855434516672224
19141452 34 18269280217908750651
19422 9 15195279863119232485
200 152 17489297569062991949
20645477 56 18114462237355107933
20645477 70 17988353784933913110
20681677 76 18409724079954059648
21065201 7 17895186697240105570
21079973 296 18261393403268566499
221490 88 18342461417855201150
23402539 116 18040710381186063223
23557571 272 18260552216827872967
23559900 14 18261104124367816962
2871803 45 18409161134559557607
3268164 11 17603576452778822135
4028521 119 18189322486242333573
474 4 15983104202786421928
5104073 3 18342457015365874682
6049 1 18411702075539418864
77492 1 16200151005996266808
9709674 26 18198622142514912631

> <PUBCHEM_SHAPE_MULTIPOLES>
343.52
8.57
2.05
1.07
1.44
0.26
-0.07
-1.78
-0.18
-0.75
0.05
-0.72
0
1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.258

> <PUBCHEM_SHAPE_VOLUME>
184.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$