67060
  -OEChem-10091913083D

 27 28  0     0  0  0  0  0  0999 V2000
   -3.3857    0.9257    0.0965 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -2.0624    0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348    0.8977    1.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154    2.2686   -0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130    0.3519   -0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -0.1121   -0.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    1.1715   -0.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    0.0096    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -0.5795   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    1.2656   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131   -0.9001    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    0.2963    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -0.1739   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -1.9319   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -1.5232   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -2.4021   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    2.4984   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -0.3713   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224    0.1668    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    1.3455    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982   -2.6453   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -1.9138   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   -3.4509   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479    2.8171    0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    3.3004   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    2.2865   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119    1.2054    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67060

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.49
10 0.33
11 0.57
12 -0.15
13 -0.01
14 -0.15
15 -0.15
16 -0.15
17 0.06
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
27 0.5
3 -0.68
4 -0.65
5 -0.65
6 -0.11
7 -0.51
8 0.12
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
4 1 3 4 5 anion
5 6 7 8 10 11 rings
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000105F400000001

> <PUBCHEM_MMFF94_ENERGY>
42.6404

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341610485928237932
10618630 7 9007059067029569076
10980938 120 18408040702150954808
12173636 292 18341604953751768341
12251169 10 18335415738432679026
12346645 44 18191583258416253350
12390115 104 18122924272031889828
12403260 363 18267289951010495821
12644460 14 18114180809564853026
13380535 76 18342454820685513199
13583140 156 17531243920625072265
14123255 52 18409730703052138452
14144814 61 18410007740984611018
14178342 30 18193257801745989234
14897335 6 18411695499917972070
15442244 35 18337665309432676754
15669948 3 18129373963689221590
15775835 57 18410295838959108660
16945 1 18267308625344059343
1741750 31 18272653493068547978
17834072 32 18339079277070346229
18186145 218 18201445718207541191
19107657 9 17988368083127993561
201361 129 18334573577425026842
204376 136 18412831278766436659
20510252 161 18199473336350646987
20645477 56 18341051912351435860
21501502 16 18411410752361045006
21524375 3 18272366456236114343
22094290 62 18409727322759811194
23402539 116 18201145659651477543
23463225 33 18337386050289864678
23559900 14 17988927778229206326
474 4 18341616954254325001
5104073 3 18336542828425135266
6333272 397 18411418384649584367
633830 44 17987529130086384485
69090 78 18411412908555693567
7364860 26 18412543194056921934
7615 1 18268408270152692686
7832392 63 18410290346028305036
8199 26 18338518650609543684

> <PUBCHEM_SHAPE_MULTIPOLES>
320.26
8.07
2.53
0.85
0.55
0.13
-0.22
-4.74
-0.51
0.41
0.23
-0.4
-0.05
-1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.447

> <PUBCHEM_SHAPE_VOLUME>
181.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$