102669
  -OEChem-04252401473D

 45 46  0     1  0  0  0  0  0999 V2000
    0.2158    0.5845    2.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027    3.8458    0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -0.5265   -0.2596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288    2.1887    1.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    0.1259   -0.1477 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9188   -0.6772   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4472    1.0987   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    0.2517   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -0.8652   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    0.9727    1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587    2.0153   -1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900    2.7831    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483   -0.9142    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631   -1.7045   -1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456   -1.4719    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    0.3553   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -1.8126    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -2.6028   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902   -2.3358    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    1.3460   -1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064   -2.6568   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -1.2813   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -1.3789    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    0.5659   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    1.7753   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    0.8943    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    0.8900   -1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952    1.4558   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    2.7367   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    2.7175    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   -0.2809    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.6805   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -0.9659    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -2.1940    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    0.8978    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373   -0.2220   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979   -1.8554    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -3.2596   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -3.1763    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014   -2.7578   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030   -1.7914    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290    1.8127   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    2.1629   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    0.8583   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5374   -3.3561   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102669

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
10
31
19
11
26
29
8
21
2
7
27
24
20
25
28
18
5
23
9
3
12
4
6
13
15
14
30
16
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.57
11 0.06
12 0.57
13 -0.15
14 -0.15
15 0.27
16 0.27
17 -0.15
18 -0.15
2 -0.57
21 -0.15
3 -0.81
30 0.37
31 0.15
32 0.15
37 0.15
38 0.15
4 -0.49
45 0.15
5 0.2
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 donor
6 4 5 7 10 11 12 rings
6 9 13 14 17 18 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001910D00000001

> <PUBCHEM_MMFF94_ENERGY>
59.2239

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17899695949656425780
10764073 3 14471958334767994959
11578080 2 18200016477936349161
12422481 6 17979105724524986611
12553582 1 18269833284335269926
12643181 29 17764873490615778798
12714826 92 18202562882362043170
12788726 201 18409736165881072443
12916754 54 18260268521574928022
13004483 165 18410288133898802775
13134695 92 18123183765439306855
13544653 18 18335421330385393310
13583140 156 17774138134298389610
13681431 1 17828756580113009149
13911987 19 17390811203370673508
13955234 65 17401772316566982603
14178342 30 18192694662914526090
14251757 17 16154535627235075814
15099037 8 18334008359623540594
15375462 189 18270121352208014610
16945 1 18267882609273731053
17492 89 18336264561895378922
1813 80 18126864899734689119
18222031 100 17702942685513838343
19765921 60 17338987547840521529
19784866 135 18410848850453510315
200 152 18114462370277430878
20600515 1 17272314575580713759
20645476 183 17978216171698410417
21029758 27 18197788910348863439
21330990 113 17058958664974501718
21524375 3 17975128734568807773
22112679 90 18053412012841164709
22907989 373 18412542093822679565
23419403 2 17416665003748351601
23558518 356 18187650167805955386
23559900 14 18337376168118535002
23598288 3 18342452600123896950
312423 11 18187091633326840646
352729 6 18056197964657132342
4340502 62 17838061399427655185
5104073 3 18263630785541717034
53777708 50 18334016056394520862
58051976 100 18262802835510097814
7164475 11 18408882932484758390
7615 1 18114177506813967246
81228 2 18262783125831297425
9981440 41 16913663533740323834

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
7.85
3.61
1.47
9.55
2
0.12
-5.17
-0.62
-2.99
-0.05
-0.16
0.13
-1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.236

> <PUBCHEM_SHAPE_VOLUME>
232.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$