2791880
  -OEChem-05181307043D

 48 50  0     1  0  0  0  0  0999 V2000
    0.6140    1.2865    1.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -0.0513    0.1574 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7074   -1.7234   -0.2489 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -0.1349    0.4900 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9131    1.0582   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028   -0.0156   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    1.1568   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    1.1721   -1.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384   -1.1596    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -0.1400    2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692   -1.0080    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.9622   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    0.3700    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    0.5940    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.4768   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630   -0.2730   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -3.3836   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1060    1.8507    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405    0.9802   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633    2.0393    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -1.3947   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918    1.2155   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -1.0609    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870    0.9620    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    1.9934    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    0.0851   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600   -0.9462   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748    0.3017   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    2.0623   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675    2.1084   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    1.1456   -3.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   -2.1091    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -1.1798    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -1.0742    2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826   -0.0458    2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    0.6932    2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -2.4934   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -3.6791    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -3.5223   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -4.0855    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    2.6876    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    3.0203    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -1.7344   -1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -2.2339   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5749   -1.1537   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316    1.0282   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137    0.5878    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9735    2.2547   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2791880

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
15
10
14
13
19
12
21
4
5
8
6
7
9
1
16
18
20
2
17
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
11 -0.12
12 -0.04
13 0.47
14 0.09
15 0.1
16 -0.14
17 0.14
18 -0.15
19 -0.14
2 -0.81
20 -0.15
21 0.14
22 0.14
3 -0.6
37 0.4
4 0.27
41 0.15
42 0.15
6 0.27
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 3 cation
1 3 donor
6 14 15 16 18 19 20 rings
6 2 4 5 6 7 8 rings
6 3 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12

> <PUBCHEM_CONFORMER_ID>
002A99C800000003

> <PUBCHEM_MMFF94_ENERGY>
56.5241

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.544

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342178851603434305
10670039 82 18337967675225657468
11640471 11 17895770615782983252
12173636 292 18341610361289894477
12236239 1 18186235147996380338
12390115 104 17559406756200014945
12403814 3 17676200278066935821
12422481 6 17460025193466150829
12616971 3 17894628132691003233
13140716 1 18197774621340920587
13583140 156 16805895103116788752
14739800 52 18195516216231862360
14767858 380 18339631326918646599
14790565 3 18342182129070059753
15196674 1 18341888559264690899
15375358 24 17561078120609417640
16752209 62 18341613758535315354
17349148 13 18259982652345286490
173720 79 18334565846019754970
18186145 218 17632585932952884226
18222031 100 7853564691416607185
20511986 3 18041829727500638268
20645476 183 18188777261202120094
20715895 44 17753878421059809149
20871999 31 18060149738075176300
21033650 10 18198931152706656444
21524375 3 18261111859271705250
22149856 69 18269571464141067689
22950370 63 10303813189614015364
23227448 37 18197218263893260044
23366157 5 18046631101004863555
23402539 116 18272079513480835566
235170 7 16630810988818196540
23557571 272 17917715742243807166
23559900 14 18131359596617411430
23598288 3 18044102477864502810
2748010 2 17982721172076145083
3004659 81 18338798919111907226
345986 75 17241866728509050416
3472631 163 18337678619673808892
34797466 226 17418375830497754889
4340502 62 17023191487852021857
474 4 17967537843602553602
4990 188 17418093208690370993
57724786 102 16081666538192601564
8863177 126 11454730328164677525
9981440 41 18407762538478687019

> <PUBCHEM_SHAPE_MULTIPOLES>
436.92
10.97
2.38
1.37
0.47
1.52
-0.14
-5.01
-1.68
1.2
-0.23
-1.99
-0.35
-1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.442

> <PUBCHEM_SHAPE_VOLUME>
244.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$