61135030
  -OEChem-04262403563D

 36 37  0     0  0  0  0  0  0999 V2000
    1.4095    1.1879   -0.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -2.6667   -0.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    3.3141    1.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -0.5395    0.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    2.5546   -0.7645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422    1.9541    1.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -0.8028   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583    0.2306    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -0.8603    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037   -1.4533   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -2.1223   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    0.4338   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -0.0554   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -1.6170    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -2.4085   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -1.3751   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946    0.9713   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    1.6201    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873   -1.0794    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332    0.2147    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    2.4992   -1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    0.4369    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -2.9816   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627    0.7379    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.6252    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516   -3.4357   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117   -1.5981   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    1.9676   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -1.6679    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7337    0.6323    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304    2.2906   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189    3.5260   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    3.1309   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    2.4723   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    2.9544   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114    3.3858    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3 36  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 18  2  3  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61135030

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
38
39
17
6
19
21
40
33
11
24
32
22
26
15
1
30
37
34
27
5
20
35
4
31
18
25
10
14
29
12
7
23
28
3
16
8
13
36
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.54
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.41
19 -0.15
2 -0.57
20 -0.15
21 0.28
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.4
32 0.4
36 0.4
4 -0.55
5 -0.85
6 -0.51
7 0.12
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_CONFORMER_ID>
03A4D8B600000009

> <PUBCHEM_MMFF94_ENERGY>
84.785

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18339077194021523255
11370993 70 18051685542977616424
12107183 9 17759514470408319986
12403814 3 18261396629100105737
12507557 5 18187076273806170414
12788726 201 18270136697999471753
13009979 54 18410580552731466456
13140716 1 18339087111037563571
13583140 156 16916202396589068690
138480 1 15384717581954499449
14081887 123 18272076172170567280
14178342 30 18267868285389013448
14341114 176 18335707139116052410
14790565 3 17983301426690789817
15196674 1 18408602565161184646
15375462 478 18413386557423061934
15442244 35 18335700486533340794
17492 89 18409167696995922578
17802600 8 18410852183099769960
192875 21 18260265282557481764
19591789 44 15884633306738555531
200 152 18409724101698123023
20510252 161 18342739598228090099
20715895 44 18190734229482205709
21267235 1 18408329899205135186
2297311 6 18272663362840422086
23402539 116 18343012328635750247
23557571 272 17918284137978389457
23559900 14 18340761619975502800
2748010 2 17833844767717815799
350125 39 18408887360184791724
4214541 1 18410290268544943746
474 4 17677895823944705388
5104073 3 18408885152545222155
6992083 37 18190469263779219892
7064713 232 18270680844512192512
7471813 234 18126833013818414278
9709674 26 18410579469830820414

> <PUBCHEM_SHAPE_MULTIPOLES>
399.62
8.51
3.24
0.94
2.79
1.55
0.05
-2.4
0.34
-1.47
0.11
0.15
0.62
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.384

> <PUBCHEM_SHAPE_VOLUME>
219.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$