53301197
  -OEChem-04252410473D

 47 50  0     0  0  0  0  0  0999 V2000
    1.7781    0.7722   -1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848   -0.0262   -0.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -1.5636   -0.5136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    1.8650    0.2502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    1.9300    0.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -0.3304   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    0.8464    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -2.0230   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    1.3315    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -0.8404   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -3.5137    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742    1.0200    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -4.0311    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219   -0.2835   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    1.4513    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    1.1765    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    1.4725    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944   -2.3020   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535    1.0469   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -5.5021    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    1.8039    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910    1.8226    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926    0.9257   -1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650    1.6914    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088    1.2602   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280   -1.8291   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -1.5027    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -2.2629   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -4.0792   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -3.7033    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970   -3.4517    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645   -3.8932   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7530   -0.8257   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326    1.7188    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -2.8346    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798   -2.7847   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877   -2.4555   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118   -5.6648    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -5.8523    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -6.1141    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    2.1406    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2640    2.2471    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0023    1.1038    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3010    2.6258   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    0.5900   -2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257    1.9443    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    1.1828   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 13 20  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  2  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301197

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
7
12
5
2
10
9
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.28
10 -0.17
12 0.14
14 -0.14
15 -0.15
16 0.37
18 0.14
19 0.14
2 0.33
21 -0.15
22 0.06
23 -0.15
24 -0.15
25 -0.15
28 0.4
3 -0.85
33 0.15
34 0.15
4 -0.57
41 0.15
45 0.15
46 0.15
47 0.15
5 -0.58
6 -0.07
7 0.23
8 0.37
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 20 hydrophobe
1 3 cation
1 3 donor
1 5 acceptor
4 2 4 5 9 cation
5 1 12 15 17 19 rings
5 2 4 6 7 9 rings
6 17 19 21 23 24 25 rings
6 2 5 9 10 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
12

> <PUBCHEM_CONFORMER_ID>
032D4FCD00000001

> <PUBCHEM_MMFF94_ENERGY>
53.5584

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.98

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18267021666516745501
10190108 129 18193289696490225091
107951 10 18340212998344562038
1100329 8 17404023626163493881
11578080 2 17678732337376280437
11963148 33 18189894395904450387
12107183 9 17620760479459828281
12236239 1 17822289123716755716
12403259 415 17917151722611960000
12597179 24 18187091658643113707
12788726 201 17322401849054265082
12839892 36 18336811070148995426
13540713 5 18200582589660433231
138480 1 17977944588501342018
14251757 5 17759255376664346414
14790565 3 18337676441555872053
15927050 60 18412825810873136335
20028762 73 17839184361334625159
20567600 347 18408605876860999402
20642791 35 18269562645471441366
21033648 29 18199179762440878368
21279426 13 18273222988736725622
21360443 120 18261399932178246502
21421861 104 18190740834360763002
21796203 349 17474991659981638539
22393880 68 18272374165464741863
22956985 138 18116425939126373466
23366157 5 18115872897261102706
23402539 116 18272083954440648644
23559900 14 18060143167355787060
249999 5 18337954472079295466
25147074 1 18201709610453474439
3004659 81 18412270515452646236
3411729 13 18338235968504254363
34934 24 18272650139179287205
43471831 8 18410289224525148810
5265222 85 18194130835622221228
5385378 56 18338804411926517297
59554788 62 18114176415829127181
59755656 215 18410577249374296597
633830 44 18130781308555645469
79837 15 18191306189581065042
9981440 41 18335140937883087507

> <PUBCHEM_SHAPE_MULTIPOLES>
488.69
11.77
4.77
1
4.52
10.55
-0.04
-9.19
-0.14
-3.48
1.52
-1.07
-0.16
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1066.717

> <PUBCHEM_SHAPE_VOLUME>
266.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$