312154
  -OEChem-04192423543D

 33 35  0     1  0  0  0  0  0999 V2000
   -2.0395    1.1101    0.0687 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7890    0.7368   -0.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    2.5643    0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1515   -0.5159   -1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   -0.0570    1.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003    0.7849   -0.9187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    0.6355   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411   -1.1444    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -0.3545   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407    0.4270    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -0.2383   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    1.4043    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -1.3169    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066   -0.3227   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    1.3017    1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159   -1.2289   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378   -2.2024    2.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    0.3111    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304   -1.3315   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554   -0.5630    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -0.1017    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    1.4639   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -0.8325   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202   -2.2066    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    2.1010    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452    1.9130    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -1.8392   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269   -3.0462    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -1.7794    3.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -2.5985    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    0.9022    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221   -2.0117   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3790   -0.6433    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
312154

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.5
11 -0.15
12 -0.15
13 -0.14
14 0.62
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.35
20 -0.15
21 0.4
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.7
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.78
6 -0.69
7 0.08
8 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 6 donor
6 1 5 6 8 13 14 rings
6 7 9 10 11 12 15 rings
6 9 10 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0004C35A00000005

> <PUBCHEM_MMFF94_ENERGY>
49.4213

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18200295720489493064
10366900 7 18411699880958609370
10803635 8 17167857560944007151
11315181 36 18113620088572909276
11552529 35 16271353248691919038
11615757 297 16702301264973359528
11796584 16 17821727226357279106
12236239 1 15502370119261878980
12363563 72 18341621437973529941
12507557 5 15698277802622126641
12633257 1 17559974244994656507
12788726 201 15792557578787680517
12892183 10 14045746980556260926
13544653 18 18202849846328161072
14251764 30 16083649065369372075
14252887 29 17346602937694935886
14341114 328 15051463746770462155
14386348 63 18410292523091505270
14849402 71 15553586540127900498
15163728 17 16372673048456048359
15880784 105 17561361790024616999
16752209 62 17240760752527784435
17870717 6 18040158405095817639
18186145 218 10953743317844578820
19862831 5 15213019358031055452
200 152 17418086624980285989
20028762 73 17060328652210344958
20261772 1 17131824383184703588
20432913 95 17846781806102980558
20645477 70 18201148919241244668
21065198 48 15841559560852700110
21267235 1 17561082489155556502
21682296 61 17774449253034181358
22849339 104 17531256084057623875
2306618 200 16343703188822352889
23402539 116 18409442562439327757
23402655 69 13839988811515025662
23557571 272 18260537905849922924
23559900 14 18114176496864208644
26918003 58 17704068512780211279
469060 322 13182465537888795415
4921388 177 17821739337932477347
5104073 3 17560233601533078914
5283173 99 18339349757068150261
59755656 520 18123749747735467869
602551 16 18113059350638512994
9709674 26 18412543232052153673

> <PUBCHEM_SHAPE_MULTIPOLES>
387.87
11.16
1.84
1.54
2.45
0.12
0.21
-4.5
-1.69
-1.05
0.67
-0.89
-0.56
1.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
829.586

> <PUBCHEM_SHAPE_VOLUME>
214.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$