12314096
  -OEChem-04192422373D

 36 37  0     1  0  0  0  0  0999 V2000
    1.2824   -0.8127    0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790   -0.1284    0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    2.4610    0.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933    0.5369   -0.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071    2.7293   -0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -3.3965   -0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752   -1.5039   -1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5187    0.0834    0.4509 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0514    1.4330   -0.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6604   -1.0544   -0.1068 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5397    1.5990    0.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7900    0.3674   -0.4476 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0318   -2.3979    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135   -0.4785   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -0.1807   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681   -1.2290    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    1.1349   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9885   -0.9494    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532    1.4144    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310    0.3721    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    0.0983    1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477    1.5571   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772   -1.1393   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    1.8023    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859    0.2801   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781   -2.3955    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713   -2.6666    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.1504   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    2.3197    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    2.5685   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -3.1449    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343   -2.2618    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734    1.9635   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6720   -1.7607    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990    2.4432    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4593    0.5898    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  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 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12314096

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
25
46
40
48
21
36
55
29
35
13
51
54
7
12
53
41
38
31
45
44
49
3
32
24
4
19
17
18
50
28
10
39
20
30
34
5
43
15
16
8
22
23
37
33
26
52
11
47
27
2
42
6
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.63
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.43
5 -0.68
6 -0.68
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
6 1 8 9 10 11 12 rings
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
00BBE5F000000001

> <PUBCHEM_MMFF94_ENERGY>
56.2683

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.917

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18268143348153786760
10616163 171 18339644572081322279
11089746 13 17632286895765573528
12107183 9 17836370346079636233
12236239 1 17988925578172125418
12251169 10 18410576197581874199
12507560 40 18335137588209107013
12553582 1 18338503145999268246
12670546 56 18272082842486730277
12892183 10 18409733988897058309
13140716 1 18338225094269364866
13167823 11 18342737433960283055
13533116 47 18409168801508717307
13583140 156 18335130991133975047
13675066 3 18341893017393076401
13785724 45 17623863322690563679
14178342 30 18053362573382982162
14252887 29 18186522089875595642
14341114 176 18410865330569682691
14790565 3 18191874637635996028
14866123 147 16898209738681851683
15196674 1 18411699915371380945
15256400 18 18339362942522361369
15442244 35 18267586810338677057
15536298 74 18412546517754687653
17492 89 18410858759323311691
1813 80 16877666742600930781
19784866 9 18342455967288449744
20233049 118 17490150815718819712
20645477 70 18411699855120558679
20739085 24 18260546753762003860
21065198 48 18413390934595895657
21065198 57 18409168779864633873
21065199 12 18335423474101198553
21267235 1 18411427202027435054
21421861 104 17969778567217926362
2255824 54 18262522618795203228
23402539 116 17704348884050904525
23557571 272 17167856435567293005
23559900 14 18339077090762739347
239999 70 18272660034636361230
33824 294 18408321094912178954
3421961 26 18337952269040718906
3545911 37 18409732863578898361
42 15 18334014999510909957
4214541 1 18409730651807936497
474 4 18190460647943163172
5104073 3 18410017611578905467
633830 44 18199747119362671324
7097593 13 18410853274375157583
7364860 26 18411981355998688390
77779 3 18409731759777370265
8272917 22 18412268315516916718
9709674 26 18334020518676254627

> <PUBCHEM_SHAPE_MULTIPOLES>
370.51
10.74
2.69
0.76
7.75
0.6
-0.03
-0.34
2.42
-2.84
0.02
0.08
0.02
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.356

> <PUBCHEM_SHAPE_VOLUME>
205.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$