16062593
  -OEChem-05042402253D

 26 26  0     1  0  0  0  0  0999 V2000
   -3.1981   -0.5255    1.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778    1.1198    0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    2.1682    1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482   -1.9505    0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    2.4113   -0.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    0.0305   -0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119    0.1784   -1.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -0.5993   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -0.5385   -0.5962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4959    0.5778   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    0.5198   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -1.8346   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -0.7155   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -1.8927   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    0.0936    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    1.7669    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -0.8099    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277   -1.5509   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950    1.5441   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1453   -2.7605   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -2.8702   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256    0.1332   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -0.3035   -2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -0.0638    2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    3.0081    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210   -2.0061    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16062593

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.65
10 -0.15
11 0.09
12 -0.15
13 0.09
14 -0.15
15 0.66
16 0.63
17 0.63
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.36
23 0.36
24 0.5
25 0.5
26 0.5
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 -0.99
8 -0.14
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 1 2 15 anion
3 3 5 16 anion
3 4 6 17 anion
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00F5188100000001

> <PUBCHEM_MMFF94_ENERGY>
51.8125

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.076

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18335976481031594034
104564 63 18126009260803397216
11471102 20 18409443657233702815
12251169 10 18410299111951281995
124424 183 17968366841242533183
13132413 78 18200877249327055264
13140716 1 18339356482490563378
13380535 21 18119819250804179670
13922767 16 18341894065270092657
14289901 80 16081092596979837103
15375462 189 18335137570865785602
15653759 3 17530967973234360991
16945 1 18411695469948289542
17357990 137 17488764327445641609
17844478 74 17821731628371170487
18186145 218 18413106186221141894
18219364 16 18335136501281655279
19026448 4 16515684403455092094
200 152 18271796944142377231
20511035 2 18197214956741899422
20671657 1 18267304416318216364
20715346 28 17749665289880028669
21029758 27 18261680268555691318
21501502 16 18267583704919242038
21639500 275 18341599460615223141
22094290 62 18343019999367777611
22854114 111 18335987565925161285
2334 1 18050842513990749750
23402539 116 17987789714484897486
23419403 2 15370566016922278430
23493267 7 16950834804786378077
23557571 272 14764344968389706475
25 1 18410014351187245062
2748010 2 18194116554296714878
350125 39 18194405725670294334
6049 1 17603581941636224157
7364860 26 18200869703522865468
74978 22 18272366528949748103
7615 1 17774430689821043437
77492 1 17775283880700285711
81228 2 17186155366959683214

> <PUBCHEM_SHAPE_MULTIPOLES>
309.66
6.33
2.16
1.14
2.61
0.53
-0.08
0.3
-0.9
-1.8
-0.1
0.88
0.17
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.196

> <PUBCHEM_SHAPE_VOLUME>
171.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$