172915
  -OEChem-04262402113D

 36 37  0     1  0  0  0  0  0999 V2000
    3.7669   -1.4648   -0.0780 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    1.1152   -1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    3.9840   -0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    3.0895    1.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -0.2232   -0.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    1.4066   -0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -3.2588    0.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -2.1591    1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -0.7360    0.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -2.3848   -1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440    0.2836   -0.2896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -0.8211   -0.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -3.0842    0.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    2.7986    0.4712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3918    2.1483    0.8186 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5663    1.7602   -0.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7633    1.4711   -0.4894 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3480    0.6924    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -0.9321   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.3416   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -2.0641    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -1.9629    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327    3.0698    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    1.4200    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003    2.2139   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    2.1544   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    0.1548    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689    1.1628    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    3.7476   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969    2.6122    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583   -0.9473   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -3.1036    0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8769   -3.0288    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547   -3.9950    0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -2.9904    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232   -1.2757    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  1  0  0  0  0
  7 32  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  2  0  0  0  0
 13 22  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
172915

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
34
28
33
36
9
32
22
38
39
37
23
25
27
4
8
35
20
26
10
7
6
40
13
21
12
41
14
3
30
16
18
24
19
2
15
29
11
17
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 1.51
10 -0.7
11 -0.47
12 -0.66
13 -0.85
14 0.28
15 0.28
16 0.28
17 0.58
18 0.28
19 -0.04
2 -0.56
20 0.84
21 0.09
22 0.49
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.45
33 0.4
34 0.4
35 0.5
36 0.5
4 -0.68
5 -0.55
6 -0.57
7 -0.53
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 acceptor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
5 2 14 15 16 17 rings
6 11 12 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0002A37300000001

> <PUBCHEM_MMFF94_ENERGY>
26.1758

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.226

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 17833551576049112055
1100329 8 18339366271201000881
12506688 2 18339080505340763408
12553582 1 18339940267620227870
12788726 201 18130522837360644065
13140716 1 18413111675627332385
13533116 47 17981329203493892843
138480 1 15095925338301710248
14081887 123 18267564867878296002
14790565 3 17834397821866808993
14866123 147 17981896233032722971
15403338 16 13852662507948701346
16752209 62 18120646933888657180
16945 1 18120371222958790725
17804303 29 18336267924553240495
19049666 15 18195522817105563021
19591789 44 17115519437134901294
20291156 8 18409449189315207530
20510252 161 18126277541840917904
20600515 1 18271253715951136036
20645477 70 17903344146127345559
20905425 154 18122634013224417582
21279426 13 18335974338423149471
21421861 104 18046905154356402921
23184049 29 18411138026475030124
23557571 272 18411976967001418450
23559900 14 18267014153601209989
314173 41 18409169921983231678
58807428 26 17550400539685630409
7364860 26 18051412069619365088
81228 2 17985282784712710636
9709674 26 18119526789296195291

> <PUBCHEM_SHAPE_MULTIPOLES>
388.83
7.18
4.45
0.91
3.24
1.16
0.03
-6.61
-0.16
-0.19
0.64
0.38
0.13
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.741

> <PUBCHEM_SHAPE_VOLUME>
225

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$