8576
  -OEChem-04252405203D

 36 37  0     0  0  0  0  0  0999 V2000
    0.5719    0.0590   -3.1907 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0195    1.0383    2.5358 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4406   -1.4193    2.9361 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1361   -2.2462   -2.4688 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0402    1.7359   -1.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    2.1689    0.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -3.0962    1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -3.3768   -0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    1.7896   -1.2321 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1626    2.4185    1.1263 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0059    0.6299    0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0793    0.7956   -0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -1.0971   -0.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    0.7254   -2.1338 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2928    1.3382    1.3599 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8852   -1.8702    1.8549 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3449   -2.2937   -1.2342 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1701    0.9841   -0.3155 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0768    1.3433    0.4855 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2644   -0.5771   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -0.4832    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    0.3198   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.7125    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -0.9568    0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -1.0738   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8371   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    1.3177    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049   -0.4395    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6852   -0.4686   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525    0.4575   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    0.7271    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -2.1125   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    1.5359   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    2.2504    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -0.7485    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533   -0.9459   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 32  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 26 33  1  0  0  0  0
 27 31  2  0  0  0  0
 27 34  1  0  0  0  0
 28 30  1  0  0  0  0
 28 35  1  0  0  0  0
 29 31  1  0  0  0  0
 29 36  1  0  0  0  0
M  CHG  8   1  -1   2  -1   3  -1   4  -1   9  -1  10  -1  14   1  15   1
M  CHG  4  16   1  17   1  18   1  19   1
M  END
> <PUBCHEM_COMPOUND_CID>
8576

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.52
10 -0.52
11 -0.52
12 -0.52
13 -0.6
14 0.91
15 0.91
16 0.91
17 0.91
18 0.91
19 0.91
2 -0.52
20 0.1
21 0.1
22 0.13
23 0.13
24 0.13
25 0.13
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.52
30 0.13
31 0.13
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
22
1 1 acceptor
1 1 anion
1 10 acceptor
1 10 anion
1 11 acceptor
1 12 acceptor
1 13 cation
1 13 donor
1 2 acceptor
1 2 anion
1 3 acceptor
1 3 anion
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
1 9 anion
6 20 22 24 26 28 30 rings
6 21 23 25 27 29 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
0000218000000001

> <PUBCHEM_MMFF94_ENERGY>
144.0558

> <PUBCHEM_FEATURE_SELFOVERLAP>
112.172

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17917439709259718438
10906281 52 17131292215246516505
11578080 2 17903031725542294436
11640471 11 18335718125515509197
12011746 2 15913330182213490097
12236239 1 18335421283314514502
12403814 3 18186799154469850725
12788726 201 17560243505411432073
13140716 1 17168720763565920932
13583140 156 18114190761104414993
14294032 229 17988644061575388637
14840074 17 17386009494368693702
15324884 4 16056018281542892483
15840311 113 18116159866070918013
19319366 153 18333730191428958539
20511986 3 18335973225119407469
20600515 1 17845637175780379353
20691752 17 17970608887291081952
21033648 29 15769763680562753099
229495 10 18042669620912809684
23557571 272 17703800265801742422
23559900 14 17775015552876885934
283562 15 15586855807404932516
3472631 163 18343871021484279605
34934 24 18411140229371175329
4340502 62 17531541909951438147
474 4 17895202124952725096
59755656 520 17894916252362293010
70251023 43 17461720584893864234

> <PUBCHEM_SHAPE_MULTIPOLES>
532.67
9.89
2.55
2.28
0.02
1.63
0.34
-5.1
-0.36
-1.3
-0.23
0.77
0.49
-2.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1162.647

> <PUBCHEM_SHAPE_VOLUME>
288.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$