100879
  -OEChem-10101916303D

 37 39  0     1  0  0  0  0  0999 V2000
   -2.5514   -2.5938    0.0116 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    0.2533   -1.2411 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    1.0638    0.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    2.7308   -0.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602    2.1049    2.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -0.5012    0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168   -2.0175    1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -0.0771    0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9029   -1.1814   -1.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    1.0439   -0.9431 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    0.8194   -0.5392 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9584    0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5768   -1.2993   -0.7224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0520   -1.2521   -0.2678 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7034    0.1564    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    0.4791    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -0.2134    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969   -1.6847   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    0.3592    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    1.8432    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032    0.0851   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.2105   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -0.2371    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349   -1.1334    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -1.1450   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -1.9690    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -1.7832   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250   -2.2123    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5894   -0.5227   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8673   -0.9259   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -0.1966    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    1.4078    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    3.6572    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411    1.4794   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    2.7960   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    1.9075   -2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    2.8829   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  2  0  0  0  0
  6 23  2  0  0  0  0
  7 24  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 34  1  0  0  0  0
 12 21  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100879

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
12
40
52
29
18
35
33
7
45
27
26
44
48
2
14
46
32
51
53
47
38
34
37
11
50
15
43
36
8
24
56
17
20
6
30
3
4
59
57
58
42
25
23
13
39
21
22
49
19
16
9
31
55
28
41
10
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.45
10 -0.44
11 -0.41
12 -0.66
13 0.44
14 0.26
15 0.58
16 0.12
17 -0.28
18 0.37
19 0.37
2 -0.37
20 0.71
21 0.64
22 0.37
23 0.63
24 0.78
29 0.36
3 -0.57
30 0.36
33 0.5
34 0.37
4 -0.65
5 -0.57
6 -0.57
7 -0.57
8 -0.39
9 -0.93

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 11 donor
1 12 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 cation
1 9 donor
3 4 5 20 anion
4 8 13 14 15 rings
6 1 8 13 16 17 18 rings
6 10 11 12 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00018A0F00000001

> <PUBCHEM_MMFF94_ENERGY>
71.0629

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17988646328073240434
11315181 36 18335421304615355602
12107183 9 17759518872775756258
12166972 35 17967817184075892908
12236239 1 18408041814537012866
12596602 18 18342173380389937152
12616971 3 18260275143987204581
12670546 56 18409167718934151076
12788726 201 18272943734142088193
13167823 11 18334295379250043022
13533116 47 18333448746812053666
13914758 101 17676478403064341501
14386348 63 16487262079585215734
15183329 4 18113894966005132455
17349148 13 18411984654338321822
17857418 61 18409727361488207554
19489759 90 18131633374211062482
200 152 18260546731954201783
20511986 3 18335971047876456316
20645477 70 17022902350664411874
21033648 29 15647047209250642676
21065198 48 18409167684737657202
21728266 224 18342451543477448335
23402539 116 18272367577380522533
23557571 272 17560814190542871744
23559900 14 18268422606584650488
2838139 119 17604419697067935885
3004659 81 18409450293390808678
3633792 109 18113605781889257599
4214541 1 18411138013521588808
5104073 3 18335989782191499136
67856867 119 18336547235104219972
7226269 152 18202001006540680449

> <PUBCHEM_SHAPE_MULTIPOLES>
447.36
14.35
2.4
1.29
8.57
0.4
0
-2.76
0.14
-0.89
0.22
0.24
0.44
-2.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.415

> <PUBCHEM_SHAPE_VOLUME>
257.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$