61251750
  -OEChem-06192423243D

 25 26  0     0  0  0  0  0  0999 V2000
   -3.1097   -1.1447    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140    0.0341   -0.3443 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -1.9554   -0.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888    0.5169   -0.8472 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024   -1.9269    0.6191 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -0.7799   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -0.3616   -1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344   -0.7327    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    1.3478   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241   -0.1238    0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    1.9223   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011    1.1507    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    0.0379   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499    1.1423    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7125    0.8731    1.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009    0.1616   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -1.2468   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    1.8718   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -0.6901    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    1.5180   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753    2.9433   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014    1.6375    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675    2.1700    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2965    1.6844    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0286   -0.1393    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  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
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61251750

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.11
11 -0.15
12 -0.15
13 0.62
14 -0.14
15 -0.3
18 0.15
19 0.15
2 0.33
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.34
4 -0.73
5 -0.34
6 0.01
7 0.48
8 0.14
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03A6A0A600000001

> <PUBCHEM_MMFF94_ENERGY>
23.2704

> <PUBCHEM_FEATURE_SELFOVERLAP>
38.101

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18343304730035252066
10498660 4 15841555124673665057
10980938 120 18409726253133489692
11221954 11 16841610642464791160
11471102 22 17967809431749203984
11769659 78 11025787700183185700
12251169 10 18334014973756820045
12390115 104 17684378630634423732
12633257 1 17748820838863809648
13296908 3 13695869255193601493
13693222 15 17603577556395253047
13764800 53 17418382398056118819
14350558 41 12540697015745824785
15210252 30 15338847434391095979
15775835 57 18060416928101346001
16945 1 18189309369643891158
17844478 74 17313370219750848364
1798214 20 7925913660294284081
18186145 218 18412824681401284140
201361 129 18342174462157290482
20157964 124 18267297635356244357
20233049 118 17275100617844657400
20767249 442 16988561277965836873
21041028 32 18053660283499368120
21503847 285 18343028757033096840
21524375 3 18270392914188781054
22802520 49 12391506533588685351
231179 274 15697995223701651034
23402539 116 15985095310875279792
23557571 272 14907602558802044973
251288 83 16950572120217669329
2748010 2 17831266460559188454
276578 36 18412546522223702292
2838139 119 15911615052229233936
458136 41 18186810179555875934
633830 44 18343304798865700572

> <PUBCHEM_SHAPE_MULTIPOLES>
282.9
7.54
1.82
1.14
6.65
0.19
-0.1
-3.37
3.35
-0.85
0.1
0.27
-0.05
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.114

> <PUBCHEM_SHAPE_VOLUME>
158.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
