90571
  -OEChem-10091910103D

 35 36  0     0  0  0  0  0  0999 V2000
   -0.6264   -1.5371   -1.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118   -1.9494    0.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.8581    1.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248   -1.0842   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    0.3433   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -1.1368    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   -0.2974    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756    0.9037    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    1.0003   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870    2.2011    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    2.2977   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    0.0216   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    0.1198    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938    2.8981    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -2.8544   -1.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474   -2.0196    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172    0.8042   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    0.9025    0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    1.2446   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198    0.3712    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    0.5629   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    2.6685    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    2.8407   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -0.2945   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -0.1330    2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    3.9082    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -3.0898   -2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -2.9307   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588   -3.5861   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675   -2.2458   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -1.0964    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -2.8305    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    1.0691   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606    1.2470    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    1.8539   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90571

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.28
16 0.28
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
33 0.15
34 0.15
35 0.15
4 0.76
5 -0.14
6 0.42
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 5 8 9 10 11 14 rings
6 7 12 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000161CB00000001

> <PUBCHEM_MMFF94_ENERGY>
67.6059

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.419

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17766605340638024780
11640471 11 18191566606490852400
11725454 13 15721895201097790693
12173636 292 18059583468133244729
12633257 1 15647622129510708168
128993 33 18264786384351202340
13149001 5 17693963803184266631
13693222 7 18337105679330810760
13764800 53 18343588434073830217
14142880 1 18334569165940206805
14386348 128 18339658736703804648
14614273 12 18411419509846476971
14787075 74 16310239878484416710
14955137 171 17838360801545085803
15183329 4 16734402710919823692
15490181 8 18054215532455264175
15775835 57 18335419028430674184
1601671 61 18270400611551345231
16945 1 18338529649851944787
18981168 100 18199475371901030769
19837323 101 18202844339984700851
19868273 325 17910670191849847070
20510252 161 18263080079716960752
21296965 12 18410296882493652383
21330990 113 17844271668417693211
21524375 3 18339073766199517784
22094290 62 18118397346299439216
22802520 49 17560253426827803504
22889148 1 18058146462301607863
23402539 116 18195242454361916870
23419403 2 15691480819350298319
23557571 272 17914043463780761592
23558518 356 18262233301314055947
25 1 17842009792399656856
2748010 2 18200886084190561486
3250762 1 18126586526015055447
350125 39 18338809896346858283
430814 3 18262529073946335232
474 4 17832981646853657617
495365 180 17540253151584759677
5845 1 10559707448525919740
6442390 28 18059593368528461451
81228 2 18265345073474968011

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
5.25
3.08
1.61
3.89
0.48
0.08
-2.91
-0.25
-2.76
0.44
0.24
0.15
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
799.906

> <PUBCHEM_SHAPE_VOLUME>
205.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$