1950103
  -OEChem-05241308063D

 38 38  0     0  0  0  0  0  0999 V2000
   -2.6205    1.3984   -0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -1.2620    0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    1.7858    1.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -2.2187   -1.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726    0.2562    0.1935 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    2.2589   -0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -0.0618    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    0.9168   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466   -1.3836    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115   -0.2615   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.5314   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    0.5783   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983   -1.7221    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -0.7412   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615    1.0828    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -1.3590   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    2.6856    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614   -2.2765   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437    2.8815   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2826   -2.0266    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570    1.2229    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385   -2.1714    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -1.5168   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027    1.3326   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105   -2.7484    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024   -1.0047   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    2.7439    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    3.4626   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407   -2.2436   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383   -3.2596    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    2.5214   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220    2.9526   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    3.8572   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    2.8084   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701    2.0996   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049   -1.0383    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157   -2.0391    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0497   -2.7847    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1950103

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 0.03
11 -0.05
12 -0.15
13 -0.15
14 -0.15
15 0.71
16 0.71
17 0.28
18 0.28
2 -0.43
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
31 0.4
32 0.4
4 -0.57
5 -0.6
6 -0.9
7 0.1
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 anion
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
6 7 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
001DC19700000001

> <PUBCHEM_MMFF94_ENERGY>
62.0171

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 17968371359701038429
12107183 9 17902504883663455890
12553582 1 18200019789171329358
13073987 5 18334852823503673618
13167823 11 18408884031980782666
15042514 8 18410578353666272545
15196674 1 18410011027315087408
16752209 62 18200012002479913831
17492 89 18411420583842294546
17844677 252 18334863839393063774
200 152 18409728503923446370
21236236 1 18341894074603773665
21267235 1 18411427236936117918
22182313 1 17916882209372201359
22950370 63 18268151048962063987
23227448 37 18336263444760257429
23402655 69 18408604730594913108
23557571 272 18271815631022550188
23559900 14 18057042407189678982
23598288 3 18272643567325566719
312423 11 18336840761626852582
350125 39 18411985779593424808
3545911 37 18341333288897281112
4214541 1 18409729534694257964
4409770 3 18410004426288061327
5104073 3 18412257316643417850
559249 180 18338230449962129722
58051976 100 18336826390413066238
633830 44 17313393305579885144
7164475 11 18409729603229274484
77779 3 18409449172425287310

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
12.1
3.15
0.82
5
1.08
-0.01
-1.79
0.22
-4.74
-0.23
-0.43
-0.07
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.764

> <PUBCHEM_SHAPE_VOLUME>
218

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$