56951830
  -OEChem-04252400113D

 45 47  0     0  0  0  0  0  0999 V2000
    0.8249   -2.6761   -0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    2.5126    0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    3.3032   -0.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -1.0365    0.0498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222   -1.4572    0.0233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    1.7418    0.4411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -1.5247    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -1.3445   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364   -1.0595    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -0.8833   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   -0.4972    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.8034    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236   -1.0404    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -1.4829   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -0.9956   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    1.3215    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    0.3564    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -1.9036   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    0.8050    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    1.9957    1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    2.4590   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230   -1.4547   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -0.1023   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    2.1602   -2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -1.1683    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -2.6208    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -2.4277   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799   -0.8728   -2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    0.0293    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -1.5116    2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420   -1.2042   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    0.2134   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0445   -1.3733   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314    0.0474    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0419   -1.5014    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -2.9637   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897    1.8549    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    2.9064    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    1.1637    2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    2.1613    1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381   -2.1604   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1254    0.2462   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    1.3302   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    3.0424   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796    1.9397   -2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56951830

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
7
5
8
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.27
11 0.11
12 0.12
13 0.27
14 0.47
15 0.09
16 0.47
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 0.3
21 0.57
22 -0.15
23 -0.15
24 0.06
3 -0.57
36 0.15
37 0.15
4 -0.84
41 0.15
42 0.15
5 -0.81
6 -0.47
7 0.37
8 0.37
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 cation
6 11 12 14 15 16 17 rings
6 15 17 18 19 22 23 rings
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0365041600000001

> <PUBCHEM_MMFF94_ENERGY>
94.6932

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18410008814948007077
10688039 33 18187367640467110213
10967382 1 18268710687595309730
11421498 54 13696127598030305191
11578080 2 17273666880715540169
12236239 1 17561086951231535323
12422481 6 18126309487981577033
12553582 1 18342165691971631398
12596599 1 17560252455769809638
12788726 201 18261103054535923401
13134695 92 18128818732451349065
13140716 1 17979630466502245586
13544653 18 18410859888281784923
13583140 156 17097788867893353880
15196674 1 18412827954261257066
16752209 62 18337942420685737018
16945 1 18268711787191294554
17357779 13 18336818762456183645
17492 89 18266737970430942026
17980427 26 16984321762993180441
1813 80 18339096959202134861
19591789 44 18340771429807764542
200 152 18201998836986298042
20600515 1 18188791520852148135
21236236 1 18411420566566674336
21267235 1 18342466953614728758
21285901 2 18335135388890537263
21421861 104 18042966471751660403
21641784 216 18187380813037141660
22182313 1 18266999774451662120
23175994 123 18187367679237853767
23184049 59 18271250537627552199
2334 1 17404016419751228674
23402539 116 18411415133359646695
23419403 2 17702642432855570889
23558518 356 18115876208606573785
23559900 14 18266456697464718544
23566358 2 18196649596995242735
2748010 2 18341610366038262846
283562 15 18409729534478240323
2871803 45 18335139787111140698
3027735 51 18337388223754618707
350125 39 18411984676325250680
5104073 3 18269548352790549402
81228 2 18187657855554575097

> <PUBCHEM_SHAPE_MULTIPOLES>
461.36
8.72
3.11
1.24
1.52
1.87
-0.06
-4.55
-0.09
-0.96
-0.29
-1.05
0.45
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
992.623

> <PUBCHEM_SHAPE_VOLUME>
254

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$