57274504
  -OEChem-05042418273D

 23 23  0     0  0  0  0  0  0999 V2000
   -1.4836    2.2836   -0.9900 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8685    2.1214    1.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649   -1.0541    0.6737 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8766   -0.8935   -1.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    1.7036    0.1106 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4811   -0.9035   -0.2921 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6388   -0.4768    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -0.3368    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    0.6574    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    0.5271    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -0.7376   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834   -1.7414    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819   -1.8718    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -0.1798   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515    0.9021   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -1.2188    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662    0.5067    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    1.6431    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -2.6331    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -2.8643   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240   -1.0106   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268    0.9472   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887    1.7558   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  CHG  4   1  -1   3  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
57274504

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.52
10 0.13
11 0.13
12 -0.15
13 -0.15
14 -0.29
15 -0.3
18 0.15
19 0.15
2 -0.52
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.52
4 -0.52
5 0.91
6 0.91
7 -0.14
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 anion
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
6 7 9 10 11 12 13 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>
1

> <PUBCHEM_CONFORMER_ID>
0369F08800000001

> <PUBCHEM_MMFF94_ENERGY>
45.362

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18340194237394240476
12186901 62 18271816691895264132
12932764 1 17703781514402049218
13140716 1 18122899000122404938
13380535 21 18126573322973798922
14577589 140 12175630567874183986
14614273 12 18262231097699894741
16945 1 18340475751078748634
18186145 218 17060336323512064234
20510252 161 18343304768969624016
21501502 16 18267580200368366234
2334 1 17690832780504432754
23402539 116 18340483456445139734
23559900 14 17984712113358034190
25610 137 18260551155549184954
2748010 2 18197774393195917954
353137 74 18334009510379194850
53812653 8 18408040719315266162

> <PUBCHEM_SHAPE_MULTIPOLES>
275.25
6.21
2.08
1
5.69
0.72
-0.12
0.53
-1.45
-1.31
0.03
-0.24
0.16
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
572.666

> <PUBCHEM_SHAPE_VOLUME>
156.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$