57704514
  -OEChem-04182423003D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.2587    0.7700    0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750   -2.7140   -0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995   -1.1622   -1.5540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    2.6972    0.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -0.8895    2.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -0.1273    0.2412 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -0.0326    0.6320 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030    0.7656   -1.3949 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    0.8466   -0.9817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -1.3511   -0.4115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5996   -0.8727   -0.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4079    0.6230   -0.1845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4932   -0.4444    0.6070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6034    1.3137    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -0.3794    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    0.4473   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    0.5097   -0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -1.2760   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423   -1.3247    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -0.8879    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    1.1153   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977    0.9213    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4994    1.1931   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -2.8145    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -0.7615   -2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    0.6509   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    3.1138    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683    1.2681   -1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384    0.6829   -0.4035 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 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57704514

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.58
14 0.28
15 0.84
16 0.45
17 0.71
2 -0.68
24 0.4
25 0.4
26 0.06
27 0.4
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.42
7 -0.66
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0370804200000001

> <PUBCHEM_MMFF94_ENERGY>
48.2548

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.95

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 17386000659409955800
11640471 11 18260552207752992285
11725454 13 15836432460864914875
12138202 97 17632576024510837597
12236239 1 18187080663225713073
12491281 212 18334017202549499640
12500047 106 18273497866606824030
13296908 3 16415193507362868263
13538477 17 18261664995219697315
15219456 202 16271918354702545786
15279307 12 18186236251291772850
15309172 13 16298389097462967266
15775835 57 18260553302948573261
15906896 17 18261124010024589691
16752209 62 18342444972430920367
16945 1 18270390711166216867
17357990 137 18261394395052389017
18186145 218 17060335206429995283
18219364 16 16081088211818331868
19868273 293 18202283580644020037
20645476 183 18408889537875590063
20645477 56 18343311365638710433
20645477 70 16516226479867494050
20871999 31 18131634508267142469
21618674 53 18260843608562550568
22926399 65 18201725024294735424
23402539 116 18343863324781241276
23419403 2 15022088291842114778
23557571 272 17703497908720523104
23559900 14 17703512104457666118
23598291 2 18115014221671550946
474 4 17532378758491285524
6049 1 16845285090086313001
633830 44 17894929424921059740
7615 1 18188470415937630897
77492 1 18187355523958127842
88987 49 18201424874752372339

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
6.86
1.86
1.36
2.58
0.09
-0.23
-2.96
1.23
-2.12
-0.09
0.64
0.2
-1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
633.656

> <PUBCHEM_SHAPE_VOLUME>
168.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$