31200
  -OEChem-05072416523D

 29 29  0     0  0  0  0  0  0999 V2000
    2.6620    0.4477   -2.1490 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595    0.0761   -0.2369 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -0.8586    0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0939   -0.7094    0.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    1.3520    0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492   -1.0977   -0.0675 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3622    1.0753   -0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070   -0.0875   -0.0777 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6351    0.8271    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -0.6631    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.2666    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    0.6284    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -1.7578    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -1.5590    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    2.2246   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -2.0549   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    2.4236    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    1.4906    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -2.7659    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -2.4369    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    2.9401   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    2.3925   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    2.5102    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2345   -2.4077    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -2.1211   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4834   -2.6853    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    3.0241    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    3.0527   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545    2.0430    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
31200

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
9
30
32
29
21
14
31
17
36
27
23
20
4
37
24
13
10
33
19
5
12
3
18
35
11
26
22
34
15
16
2
25
6
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.08
11 0.13
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 0.28
17 0.28
18 0.15
19 0.15
2 1.49
20 0.15
3 -0.35
4 -0.55
5 -0.55
6 -0.52
7 -0.52
8 0.91
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 acceptor
1 6 anion
1 7 acceptor
6 9 10 11 12 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
000079E000000001

> <PUBCHEM_MMFF94_ENERGY>
49.5594

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411978079049495928
12403259 226 18337947892331770596
12403259 415 18260543398896517733
12916754 54 18341896277162354531
13675066 3 18114181968631081115
14115302 16 18260839189231126510
15196674 1 18410853278670053305
15536298 74 18411980282251557232
16945 1 18335432304269063899
17802600 8 18409445856436241224
17804303 29 18337113354669334326
18186145 218 18201730534785086529
19786989 88 17346601919376346820
200 152 17703785899247017339
20510252 161 18341893000308458473
20645477 70 17988931089090089030
21524375 3 18262522472639675403
23402539 116 18340760464571382055
23557571 272 18054799643638654518
23559900 14 18413385441253615776
2748010 2 18050567640800519243
3286 77 18410572856039393164
351380 180 18341608200815628438
474 4 17168152298985242148
4990 188 17988928859817335527
5104073 3 18410012143605554793
537710 114 18260835933730253741
58051976 100 18343302582731498238
69090 78 18343578559838573471
7364860 26 18413107277913072098
9709674 26 18413111645283519022
9981440 41 17393056440670086568

> <PUBCHEM_SHAPE_MULTIPOLES>
323.22
8.68
2.27
1.02
1.27
0.5
0.63
-0.32
0.34
-1.08
-0.36
-1.1
0.25
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.497

> <PUBCHEM_SHAPE_VOLUME>
196.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$