78384887
  -OEChem-03232319253D

 40 42  0     1  0  0  0  0  0999 V2000
    1.5141    0.0842    1.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.7137    0.6564 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5878   -0.3727    0.2573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1625    2.0439    0.1529 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6791    0.2533   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -1.7978    0.0689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8101    0.4819    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388    1.7486   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -0.0687   -0.2737 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0819   -1.9181   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -1.5613   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165    2.5755   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -2.7064   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537    0.1489   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461   -0.5367    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932    0.9119   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    2.7943    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    0.1194   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -0.1702   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -2.1700    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434    1.4349    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093   -0.2040    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615    1.9165    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    2.3810   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    0.4755   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0438   -2.9592   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445   -1.3091   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -1.8989   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -2.1651    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.8629   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    3.5107   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    2.7854   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -2.6038    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -3.7570   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   -2.4675   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5715   -1.6247    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -0.2149    2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7129   -0.3047    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8536    1.0625   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    1.4046   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78384887

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
45
43
3
42
12
39
21
27
24
14
20
40
23
26
16
37
30
44
25
28
32
29
15
48
41
4
18
31
46
11
8
13
19
36
35
22
17
6
33
34
1
7
5
47
38
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
14 -0.28
15 0.14
16 -0.3
2 -0.04
3 -0.04
39 0.15
4 0.09
40 0.15
5 0.09
6 0.09
7 0.09
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
04AC0EF700000002

> <PUBCHEM_MMFF94_ENERGY>
38.0004

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.287

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339929328037831620
104564 63 17841159852573072908
10980938 120 18335983155104628445
11578080 2 17414404257053994177
116883 192 17907292157148529821
12138202 78 18337669689882483516
12326174 3 18113892771471821664
12423570 1 18193811830761965504
12654215 9 18338228276186126797
13140716 1 18198059394250738080
13380535 21 18340777047414004115
13571099 22 18271237219255441383
14181834 199 18130217173206710943
14817 1 16330708357051057736
15219456 202 18334299751748082131
15775835 57 18268154342916708197
16945 1 18272366481657414264
17357779 13 17767105524002368119
17990270 104 18407759231421829747
18186145 218 18129673026546427020
20339313 130 18340213972695333315
20511035 2 18131058376816808454
20645477 70 18411694353784254807
21029758 27 18196384623478471070
21041028 32 18055370049824230561
21130352 189 18265609888368651839
21501502 16 18342454885236785439
21524375 3 18049723211063717050
22182313 1 18051957144483428934
22802520 49 18190460459117459653
2334 1 17908982458538538256
23419403 2 17338393863116460874
23557571 272 17458632228920035533
25 1 18336833077613881332
2748010 2 17909254798394175446
276578 36 18059589026089613507
298252 57 18191592067273105144
3060560 45 18411135878553643004
430814 3 18195246839153897063
528886 8 18339359781267942160
63268167 104 18342459227084231187
7364860 26 18413669110584120232
81228 2 17333098520422309955
8272917 22 18270971154921997639

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5
2.69
1.14
4.63
0.27
0.16
-0.26
-0.04
-1.96
-0.79
0.25
-0.08
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.378

> <PUBCHEM_SHAPE_VOLUME>
186.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$