61070572
  -OEChem-04232406513D

 36 38  0     0  0  0  0  0  0999 V2000
   -0.7922    1.5598    1.1544 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3696   -1.3847   -0.9147 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    2.9021   -1.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669    2.1970    0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170   -0.9077    0.4070 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -0.4467    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970   -0.5575    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -1.8609   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643   -2.0498    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -2.6473   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -0.0421    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926    0.5917   -1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    0.0712    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    1.9496   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -0.4690    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    0.8628    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -1.2359   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232    1.4521    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538   -0.6556   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5654    0.6712   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375   -0.1688   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -0.0348    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -2.3816    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -1.8593   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -2.4098    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -2.2951    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   -2.4828   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -3.7227   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435    0.8866    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -0.8018    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    0.3176   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447    0.6424   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    3.8072   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -2.2733   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960    2.4873    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542    1.1076   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  2  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  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
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61070572

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
11 0.18
12 0.06
13 0.2
14 0.66
15 0.23
16 0.04
17 -0.15
18 -0.15
19 0.19
2 -0.19
20 -0.15
3 -0.65
33 0.5
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 14 anion
5 1 5 13 15 16 rings
5 6 7 8 9 10 rings
6 15 16 17 18 19 20 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>
2

> <PUBCHEM_CONFORMER_ID>
03A3DCEC00000001

> <PUBCHEM_MMFF94_ENERGY>
44.4395

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201435840400127123
10759866 29 18342461494848075782
116883 192 18192997015447460092
12670546 177 18334570283137560279
13009979 54 18129676179321175296
13760787 5 18411421718029288555
13899415 180 18041551430614681686
14115302 16 18202003196414909931
14181834 199 18335149682821045420
14250199 8 18261402147447402153
14251739 40 18410012126204184316
14863182 85 17203614765922553582
15196674 1 18201435835773032467
15536298 74 18409731767924504920
15848702 151 18334011675074243837
17349148 13 18412542085216738603
17492 89 18412830166075287543
1813 80 18262515863001654378
18186145 218 17385726889588776115
18222031 100 18266462014882319498
18681886 176 18201716267600107002
18915474 69 18342173375815433595
192875 21 18408887304471230922
19422 9 18343023276913114737
200 152 18272366451782781011
20281475 54 18201720661224732067
20626108 58 18337942386273569802
20645477 70 18408322198275779131
20715895 44 17982732970451852001
21267235 1 18343308037397895131
221490 88 18336555983388158139
22393880 68 18271254914431212508
2255824 54 18333736801626180634
23402539 116 18265045839077728034
23419403 2 17840836644111583368
23557571 272 16844453717493533752
23559900 14 18272365326564640194
23598291 2 18267881500913887744
3004659 81 18412542089764913155
3052486 1 14997108186649185804
3060560 45 17603861191709437002
3082319 5 18413112774896204481
312423 11 18341628005083910387
4409770 3 17036129204799886078
474 4 17896038913325665540
5104073 3 18343584036428175027
5281201 14 18260547810038472573
53777708 50 18342185461716254689
633830 44 18040155098324206993
67856867 119 18340762728087809640
6992083 37 17908723742920856480
7164475 11 18341897346604423569
7364860 26 18411704292285739208
7615 1 18129962086451213712
9709674 26 18412270514577465787
9971528 1 18336263445166166138
9981440 41 17902796602311572200

> <PUBCHEM_SHAPE_MULTIPOLES>
391.45
9.29
2.64
1.09
7.15
0.62
0
-3.19
1.38
-2.37
0.73
-0.26
0.31
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.67

> <PUBCHEM_SHAPE_VOLUME>
220.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$