72180
  -OEChem-04232419523D

 30 32  0     1  0  0  0  0  0999 V2000
    1.7449    0.4665    1.8477 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -0.0599   -1.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -1.9026   -0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560   -0.0369   -0.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319   -1.8059    0.3127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    1.6345   -0.5149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143    0.6905   -0.1899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -1.6042    0.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    0.7516   -0.4187 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7734    1.3586    0.8223 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2048    1.5429    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    0.3417   -0.5222 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0678   -0.8437    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537    0.3978   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -1.3696    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1258   -0.7117    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   -0.5333    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    1.6838   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    1.5316   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842    2.2760    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    2.4634   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    1.5975    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0698    0.6160   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -1.2115    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -0.5850    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937   -1.9681    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587   -2.1210   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788    2.6497   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637   -1.4495    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9875   -2.5185    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72180

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
9
13
12
2
3
11
10
7
5
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.34
10 0.34
12 0.28
13 0.28
14 0.11
15 0.04
16 0.23
17 0.41
18 0.47
2 -0.56
26 0.15
27 0.4
28 0.15
29 0.4
3 -0.68
30 0.4
4 0.05
5 -0.57
6 -0.57
7 -0.62
8 -0.9
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000119F400000001

> <PUBCHEM_MMFF94_ENERGY>
36.2938

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340483460471256680
10922523 26 18410856564235424502
1100329 8 16683446513294636992
11132069 177 18334292093789965701
12032990 46 18336270136566912215
12186901 62 17894910689915018357
12236239 1 17095518526109616020
12403259 226 18412259549609958821
12403259 415 18410854360864902197
124424 183 18202562852466025236
12507560 40 18412821417447866912
13134695 92 17203035306162123888
13581323 91 18334292110436877068
13675066 3 18272363166285553010
14144814 61 18186794798940313929
14866123 147 16903851350335114554
15196674 1 18409168813686451549
15219456 202 18272086123535932060
15536298 74 18410571786407965402
15653759 3 18411981381647211856
16752209 62 18041547118546676451
16945 1 18262793085955096927
17804303 29 18409733941277923822
17834074 16 18410293596970583310
1813 80 16154810342787434922
18186145 218 18202571669701652433
19049666 15 18343300357911662152
19422 9 17676207974500695272
200 152 17418087715838669261
20510252 161 18411701023710378929
20645477 70 17988932175811760598
23175994 123 17775289326750751368
23402539 116 18339354271194231879
23493267 7 17603587396397605801
23559900 14 18412261736085883748
2748010 2 18335143034338297831
296302 2 7997967977124108041
3004659 81 18115596920934768758
3286 77 17775564268997639881
42 15 18334857216680119734
43471831 8 18113328704990946987
474 4 14188992549650842514
5104073 3 18410576188485603073
57426455 114 18343295959880845266
69090 78 18201997776393230751
7364860 26 18194961838278587911
77492 1 17022897977775878669
77779 3 18408887343078697620
81228 2 17693076870941726219
9709674 26 18337676411744061726

> <PUBCHEM_SHAPE_MULTIPOLES>
326.51
8.15
1.88
0.92
0.03
0.18
-0.21
1.44
0.39
-0.15
0.01
0.55
-0.11
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
713.032

> <PUBCHEM_SHAPE_VOLUME>
179.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$