3347979
  -OEChem-10231900043D

 31 34  0     1  0  0  0  0  0999 V2000
   -0.7007   -0.7307    1.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062    1.7409   -0.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057   -1.8689   -1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506   -1.1143   -1.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    1.5895    0.9529 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1863    0.4176    1.5722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6724    0.8294    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    2.4734    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196    0.0433    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -0.4720    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    0.7108   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    1.2493   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -1.0024    1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -1.3977    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    0.3124   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575    0.3266   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668   -0.9881   -0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612   -1.3864    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655   -0.7327   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693    2.1855    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    0.6849    2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    3.2145   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    3.0338    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172    2.2684   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -1.5304    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -2.4091    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987    0.8226   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    0.6366   -1.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823   -2.2020    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687   -2.7248   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931   -1.8505   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  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 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3347979

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.36
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
4 -0.53
5 0.14
6 0.42
7 -0.14
8 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
5 1 5 6 7 10 rings
6 2 5 6 8 9 11 rings
6 7 10 12 14 16 17 rings
6 9 11 13 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0033160B00000001

> <PUBCHEM_MMFF94_ENERGY>
61.0571

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.992

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18116142282083879299
10465860 71 18408882932094348665
10948715 1 11602537623939355600
11221954 11 13192062096613114302
11471102 22 13901907795668715348
11578080 2 17971722559537348108
12202030 40 17201932427232118694
12251169 10 12247682668685662179
12363563 72 17846499239977710463
12382932 28 11527953374051104947
12553582 1 18408328760943297978
12633257 1 13758354487788474110
12670546 177 17967816045962053438
12892183 10 11167939173403116261
13296908 3 18131625694793680649
13544653 18 17060331920611247416
13693222 15 14548731794254040936
13764800 53 11169912754036316927
14178342 30 11599724034488788941
14341114 328 12319448930813097551
16752209 62 18337378362741425667
16945 1 18267861679439532448
17349148 13 17676763181171303912
18186145 218 15357982213768942050
19784866 240 17846222185081711623
19862831 5 18113618971353716198
200 152 18260554394466066598
20361792 2 17917993901400484745
20645477 70 18196925798348277615
20671657 53 18413108372454720140
20871999 31 18261111859371762991
21634736 98 18261111897947503524
22182313 1 17534072036072155681
22802520 49 17895760737115771625
231179 274 13334733527010526446
23379529 103 18197785598803121079
23382010 3 17167859785562707665
23402539 116 18261397694125309982
23419403 2 15146525288872616232
23557571 272 18270667749156744832
23559900 14 18341321194522499064
25 1 16226049946654221536
27216 239 12252773450577530686
2748010 2 17104549016877097137
276578 36 8862950489145836632
3082319 5 17894066299138954527
394222 165 13683747281173672811
4028521 119 14851605479197121271
427121 178 8718273510836889781
5262128 65 18338248131788372268
549884 4 17748817536192226801
633830 44 15575553527502547357
6442390 28 12540988347978928873
7097593 13 11959737031912932564
7364860 26 18196925793473308497
90316 7 13110966435559332747

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
7.31
1.96
1.46
0.59
0.57
0.13
-4.43
-4.02
-0.56
-0.09
0.36
-0.15
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.976

> <PUBCHEM_SHAPE_VOLUME>
190.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$