117952695
  -OEChem-10081902203D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.4882    2.2151   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673   -0.3915   -0.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679   -0.3645    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -1.8427    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    0.5870    1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659   -0.1884   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -0.1881    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0061   -2.5569    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -0.2957   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    0.4319    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879   -1.4301    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    0.6342   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.9889    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685   -1.5191   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    0.9084   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -0.3368   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    3.3483   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -1.8744    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -2.3617    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    0.4262    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    1.6328    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    0.7974   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -0.9226   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -3.3689    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -2.9409   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -1.3289   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -0.0536   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285    1.1622    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -0.5613    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    1.6755   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285    0.4650   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620   -2.4852   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    1.7793   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    3.3738   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    4.2386   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918    3.4150    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226    0.5134   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
117952695

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
11 -0.14
13 0.08
14 -0.15
15 -0.15
16 0.08
17 0.28
2 -0.53
3 0.14
32 0.15
33 0.15
37 0.45
7 -0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
5 3 4 7 8 11 rings
6 3 5 6 9 10 12 rings
6 7 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0707D0B700000001

> <PUBCHEM_MMFF94_ENERGY>
55.3291

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.459

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409448042501177309
10967382 1 18410289237589152019
11132069 177 18271519896363994169
11578080 2 16811469700168674556
11640471 11 17314248811335581444
12236239 1 17530679939995531170
12423570 1 17339001167028797218
13140716 1 18265052625131200841
13538477 17 17822572827891957634
14614273 12 18188202096609427693
14790565 3 18337968856342001153
15219456 202 17846500374244747874
15775835 57 18411983537625816618
16945 1 18408886234845091059
17846911 113 18410005559146473491
18186145 218 18130516236348597058
193761 8 17978224963712723595
19765921 60 16882468507627544988
19868273 325 18265614458081843006
20344682 1 17846222193275734732
20510252 161 18341895173277060480
20511035 2 17549801310121925087
20645476 183 17531534307395671450
21501502 16 18121499055342031467
22802520 49 18201173069684341326
2334 1 17977384167961417417
23402539 116 18270672177489572750
23419403 2 16114793887049764199
23493267 7 17748835111161479227
23557571 272 18272093781489150652
23558518 356 17973160630477423171
23559900 14 18341620352106225774
2748010 2 18122900095254240185
3286 77 16988850479472428016
34934 24 18411409614664008623
350125 39 18048882896390848560
353137 74 18408890598568774061
43471831 8 18334572395697578170
474 4 16662905901485795748
537710 114 18260830418886601141
53812653 166 18341890826696070035
53812653 8 18335422339702389490
57177213 63 18261678060605007874
589210 1 17977942380565833307
69090 78 17775001327391787655
7364860 26 18129374917615325930
77492 1 17458622350141872194
81228 2 18339093613375592921

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.9
2.57
0.99
0.2
1.24
-0.08
0.42
-0.51
-1.41
0.14
0.95
-0.01
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.715

> <PUBCHEM_SHAPE_VOLUME>
187.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$