99693
  -OEChem-06042102373D

 39 41  0     1  0  0  0  0  0999 V2000
    1.7174   -0.4948    0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    1.5998    0.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    1.1561   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -1.6755   -0.8319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    2.6597   -0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013   -3.1947    0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755    0.1053   -1.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286   -0.6144   -2.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    0.5816   -0.7153 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0302   -0.8149   -0.0938 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9690    1.4741   -0.1170 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6115   -1.3890   -0.1075 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6145    0.7655   -0.1011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5387   -2.7319    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    1.1275    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    0.8547   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.9233    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359    0.3743   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962    0.1625    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318    0.4407    2.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568   -0.3402    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505   -0.5929   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790   -0.3770   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549    0.5285   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4159   -0.7646    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    1.7912    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -1.5363   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    0.6201   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -2.6384    1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -3.4814    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    0.5599   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -1.7321   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    2.3991   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -2.5176    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    1.0246   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    1.1368    2.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375    0.2867    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967   -0.5061    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663   -0.9685    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  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 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99693

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
70
17
49
38
20
64
23
29
46
62
66
22
36
73
27
12
7
4
59
63
67
65
8
41
74
77
26
9
79
25
68
71
6
58
75
52
60
2
35
5
48
76
42
31
33
72
28
61
57
78
11
24
51
13
40
15
30
3
47
14
43
18
45
37
44
34
16
55
10
50
39
54
53
69
56
19
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.08
16 -0.15
17 -0.15
18 0.08
19 0.03
2 -0.36
20 -0.15
21 -0.18
22 -0.14
23 0.71
3 -0.68
31 0.4
32 0.4
33 0.4
34 0.4
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.68
5 -0.68
6 -0.68
7 -0.23
8 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
6 1 9 10 11 12 13 rings
6 15 16 17 18 19 20 rings
6 7 18 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0001856D00000001

> <PUBCHEM_MMFF94_ENERGY>
78.5153

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.138

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749396927422719718
10447042 23 18408882923900091882
11069576 57 18270386188270801423
11796584 16 17846493760385275445
12236239 1 17989496211838143001
12553582 1 17418369195205253553
12596602 18 17346876766949293186
12788726 201 17560533811146520585
13675066 3 13254801243843307497
13911987 19 18116169929073746156
14787075 74 17989205971608674176
15188451 53 15195271054863982549
15238133 3 10807667721631667522
15375358 24 17313106358097310729
15375462 189 18131632274920825113
15537594 2 18059861679488561895
17134984 74 18266722753619996295
17138139 8 17842820381614738223
1813 80 17988936582142777109
18186145 218 17167581579436313489
18222031 100 15841257238679806293
200 152 18341899588582425633
20028762 73 18201157651248283710
20511986 3 18059572447690203785
20645477 70 18259707804397670536
21033650 10 14996851974485395751
21054139 6 18270676588357760110
21315763 178 18202284693019483409
21857420 4 12920903364948403333
235170 7 17749383763485283255
23557571 272 16588030129985290581
23559900 14 16443062781774792888
23596394 208 17967812725862532538
23598288 3 17843977948405092433
238 59 18187081741426314330
2838139 119 9005963902911803099
2871803 45 18408605833895047410
3060560 45 18260268568808791588
351380 3 17846499240515956023
4098825 35 18334289839438459797
4409770 3 15607047289907825809
46194498 28 17459197442094453301
463206 1 18341611546706311651
59682541 52 18191843709929061991
602551 16 15913324701845458542
7970288 3 17275096245747616991

> <PUBCHEM_SHAPE_MULTIPOLES>
426.37
11.64
2.25
1.62
2.79
1.22
0
2.31
-4.62
-3.29
0.2
2.46
-0.08
-1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.832

> <PUBCHEM_SHAPE_VOLUME>
231.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
