44283251
  -OEChem-05042412373D

 35 37  0     1  0  0  0  0  0999 V2000
   -2.3688   -0.1145   -1.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154    0.0711    1.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475    1.1076   -1.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    1.6069   -0.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    0.0457   -0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    1.8746    0.6017 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -1.3913   -0.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413   -1.2029   -0.1949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -0.8638   -0.5044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7633   -1.7095    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0304   -0.9948    1.0793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5402   -0.4693   -0.2533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4676    0.7290   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -0.2241   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    0.9136    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2236    1.3209    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    1.1314    0.3734 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0749   -0.1341    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -1.6965   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -1.4848   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -1.8206    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -2.7079    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547   -1.6485    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -1.2762   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9655    1.5905    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3673    0.4897    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    1.7999    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    1.9034    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -0.3203    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   -2.0877   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    0.1428    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -0.5354    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420    1.8725   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -2.5553   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    2.4450   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  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 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44283251

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
15
26
3
14
13
16
24
19
10
12
9
18
8
7
4
5
6
23
17
20
11
2
21
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
11 0.28
12 0.28
13 0.28
14 -0.07
15 0.05
16 0.04
17 0.46
18 0.25
19 0.44
2 -0.68
27 0.15
29 0.4
3 -0.68
30 0.4
33 0.4
34 0.06
35 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.53
8 -0.7
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
02A3B57300000001

> <PUBCHEM_MMFF94_ENERGY>
39.4932

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.017

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 14229836511540332939
11405975 8 17603580842034886376
11471102 20 18343299271305807876
116883 192 18338798901578753300
11796584 16 17458344096633844586
12236239 1 16988841670768960063
124424 183 18410290315715477649
12500047 106 18335416923906995251
12553582 1 18201733867901345456
12670546 56 16630524020741409370
13296908 3 18113901593250381290
13571099 22 18272087192998392159
13675066 3 18334858354730337401
14144814 61 17988650713166011642
15219456 202 18335422399805616382
15375358 24 18409443687245745583
15653759 3 17749108915379255451
16945 1 18201721812007071744
17349148 13 16845857909980055901
17834072 14 18413105048038977530
18186145 218 17458058279075301694
192875 21 17489866021117348625
200 152 17418086620759061189
20279233 1 18334859428477702255
20645477 70 18343019969435252494
23557571 272 17531252810833114364
23559900 14 18335984182155959942
26918003 58 18334853909755853066
2748010 2 18200310992775999092
296302 2 18335984254595053224
3268164 11 14333407822833469753
34934 24 18272079535325001942
4072396 5 18270381837974526802
495365 180 17916850430845621088
5104073 3 18408885169730060785
633830 44 17676201407522157934
77492 1 17060344036635037007
81228 2 18124048835871334336
9709674 26 18337955691908075019

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
8.95
1.77
1.15
1.97
0.01
0.19
-0.79
-1.13
-0.89
-0.08
0.87
-0.02
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.577

> <PUBCHEM_SHAPE_VOLUME>
191

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$