12925942
  -OEChem-05082412173D

 35 37  0     1  0  0  0  0  0999 V2000
   -2.2466   -0.1860    0.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612    1.6674   -1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -1.5337    1.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -0.5423   -1.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -0.1436    0.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.8842   -0.7034 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    1.3436    0.7001 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654    1.0495    0.7657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    0.6723    0.5305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7527    1.5411   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967    0.7921   -1.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4517    0.1797    0.3029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3333   -1.0439    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.1704    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -0.9099   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183   -1.3925   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -1.0584   -0.4337 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1882   -0.4194    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    1.6977    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680    1.2795    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    1.7154   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249    2.5283   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382    0.0256   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    0.9203    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975   -1.8456   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2474   -0.8141   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -1.8945   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -2.1323   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    1.1446   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    2.0741    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -0.8107    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435   -0.7062    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950   -0.8394    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    2.7919    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659   -0.6918   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12925942

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
16
34
23
6
27
17
28
18
14
32
33
5
30
29
24
13
10
8
9
11
4
20
3
15
7
19
31
22
1
26
12
21
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
11 0.28
12 0.28
13 0.28
14 -0.07
15 0.05
16 0.04
17 0.46
18 0.25
19 0.44
2 -0.68
27 0.15
29 0.4
3 -0.68
30 0.4
33 0.4
34 0.06
35 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.53
8 -0.7
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_CONFORMER_ID>
00C53BF600000002

> <PUBCHEM_MMFF94_ENERGY>
38.4931

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.015

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410849923989560053
10646746 165 18113891624589082636
11471102 20 18202275880063109356
11615757 297 17917713495759633731
12236239 1 16343983598673281217
12403259 226 18338794512164010804
12403259 415 18411138043322778208
12670546 56 15068339020962698830
128620 24 17703785924879554109
13583140 156 18114726179589462010
13760787 5 17203888556706437445
14289901 80 17386010537433900978
15099037 37 18114177571154061273
15219456 202 18411133628286146089
16945 1 18201440221119024046
18175812 5 18335415747059556645
18186145 218 18060139821338276022
19026448 5 16443349753961450110
19422 9 15913323580964534653
200 152 17703778198734633005
20645477 70 17917419883274014197
21065201 7 17821722806344827193
21079973 296 18333733550383267475
221490 88 18342179908292132726
22854114 59 18342739628192452402
23402539 116 17603581911544968631
23402655 69 17988916747872715988
23532345 42 18114183072553623213
23557571 272 18113904827835489501
23559900 14 17968936358327635042
2748010 2 18200597028918378566
3268164 11 17603859014556195575
5104073 3 18411698751250258105
573450 72 16805597053929900073
6333272 397 18343863342393555458
633830 44 17775292624963601956
7495541 125 18335426785267795666
77492 1 16415476038912193753
81228 2 17407086216907444802

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
9.22
1.78
1.2
2.13
0.08
0.2
-0.48
-0.68
0.04
0.1
0.41
0.04
1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.714

> <PUBCHEM_SHAPE_VOLUME>
191

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$