87453
 OpenBabel05082101313D

 25 27  0  0  1  0  0  0  0  0999 V2000
   -1.2880    1.3272   -0.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -0.2062   -0.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -0.7561    0.8129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7126    0.6999    0.6267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3353   -1.6078   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    0.4679    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527   -0.8442   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -0.9053    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    1.3719    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    1.1636   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -1.2768   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    0.9399    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -0.3741   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -1.0847    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749    1.3060    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317   -1.6286   -1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.6286    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735   -1.9587    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804   -0.5112    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    1.6669   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    1.6470    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212    2.3910    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -2.2886   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015    1.6287    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764   -0.6893   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  1  0  0  0
  4  6  1  0  0  0  0
  4 15  1  1  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87453

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4
5
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.56
11 -0.15
12 -0.15
13 -0.15
2 -0.56
22 0.15
23 0.15
24 0.15
25 0.15
4 0.42
5 0.14
6 -0.14
7 -0.14
8 0.28
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
5 3 4 5 6 7 rings
6 1 2 3 4 8 10 rings
6 6 7 9 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001559D00000001

>  <PUBCHEM_MMFF94_ENERGY>
39.4723

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.712

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409444799700589828
11206711 2 18338242574095208620
11471102 20 18342739602654705025
12138202 97 18114173159769285935
12423570 1 15683927737107939683
124424 183 18260545594067657634
12897270 3 18410572868586613261
12932764 1 18260838080844708098
13380535 76 18340482357039006634
14325111 11 18410855460218033976
15219456 202 18410857672036390809
15775835 57 18041562429593403261
16945 1 18342462572942811058
17844478 74 18261968434869883643
18186145 218 18340770338426888693
200 152 17703785907704901254
20201158 50 18413389821708989302
20361792 2 15769766949111817649
21501502 16 18337390426813845745
22802520 49 18336832995946127815
23402539 116 18115294687589286407
23402655 69 18270672078985036301
23559900 14 18267866091415553798
25 1 18192711133723462397
2748010 2 18410859866817374516
369184 2 18412548716646094002
5084963 1 18335993024976229128
528886 8 18341046333088483873
57812782 119 18408881836946220950
63268167 104 18272937124066178234
6333449 129 18334857220980296821
77492 1 16271932613962274435

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.96
1.61
0.83
0.24
0.03
-0.03
-0.35
0.72
0.07
0.07
-0.22
-0.02
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
561.689

>  <PUBCHEM_SHAPE_VOLUME>
137.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
