53902187
  -OEChem-12272223433D

 33 34  0     1  0  0  0  0  0999 V2000
    3.0775    2.8716   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6090    0.8617    0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -1.5179   -0.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -2.6032    0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -1.3298    1.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    0.1776   -0.3231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    0.1735   -1.3225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    0.5676   -0.3692 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0055   -0.5429   -0.6053 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0780    0.5358   -0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    1.5424    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    1.6014    0.3150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2350    0.4330    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802   -0.3593   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -0.1617    0.8084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5652   -0.7451   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -1.5047    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    1.6041   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -1.0904   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    0.1799   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    0.9524   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    1.7596    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    2.2428   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    1.3600    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343   -0.2395    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889    1.4071    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777   -0.9139    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -1.7562   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476   -0.7809   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -0.2619   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    2.8151    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016    1.2391    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445   -3.2452    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2 15  1  0  0  0  0
  2 32  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53902187

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
11 0.3
12 0.28
14 0.57
15 0.28
16 0.27
17 0.66
2 -0.68
3 -0.57
30 0.36
31 0.4
32 0.4
33 0.5
4 -0.65
5 -0.57
6 -0.66
7 -0.9
8 0.33
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
3 4 5 17 anion
5 6 9 10 11 12 rings
5 7 8 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03367B6B00000001

> <PUBCHEM_MMFF94_ENERGY>
39.5741

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.954

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17968381246499436465
10382601 240 18335983151105378704
107287 299 17968103048666934806
10980938 120 18410007766928540140
11086676 242 18341613651208372008
12202030 40 16515676698114815130
12251169 10 18342177726464343131
12553582 1 18194678160099945878
12644460 14 18408325484241973128
12932764 1 18333448738042693279
13296908 3 17240481382127038319
13380535 21 18335988678480193406
13533116 47 18334298635331229915
13538477 17 17989201585808618087
14144814 61 18272368676607248543
15219456 202 17894907404444410797
15279307 12 18200026390620147838
15375462 189 18336263444960567794
15669948 3 17346312760824287839
15775835 57 18343025527207179749
16945 1 18410852170658122828
1813 80 17913501142698214438
18186145 218 18344146990402184941
19049666 15 17604697864207463365
201361 129 18340490062020360152
20233049 118 16845577500134200816
20279233 1 17240475931818749363
20339313 130 18199754639713314630
204376 136 18118121613625879612
20539784 86 18334015003689871680
20559304 39 18342739572621582482
20645477 70 18262222353394698951
20671657 1 18272647995673900316
20715346 28 17748819713803722447
20871998 22 18124877859338997062
21524375 3 18053658359396659268
21730867 7 18186802495521539374
2255824 54 18412267250681239742
22854114 111 18410011074048148268
23557571 272 15141222318020713551
23559900 14 16733260162305535303
25 1 18337678636853482804
2748010 2 17908405980023619316
31174 14 18334296452722750885
474 4 18193556894299155284
495365 180 17459723996431756391
6049 1 17676484995554167949
633830 44 18269845379110862276
7364860 26 18411978062075257558
74978 22 18341891887669088599
7615 1 17917695916764517909
77492 1 17918269861776103621
81228 2 17183880495124847048
81539 233 18188488098613634372
88987 49 16128362813855781869
9981440 41 16477949474187122224

> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
6.96
2.11
1.13
5.24
0.08
-0.15
0.97
-0.82
-2.85
-0.24
0.37
-0.22
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.383

> <PUBCHEM_SHAPE_VOLUME>
177.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$