4652371
  -OEChem-04262401503D

 35 36  0     0  0  0  0  0  0999 V2000
   -3.4353    0.8706    0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    1.0189    0.3763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    1.0351   -0.6737 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    1.8258    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.3572    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    1.5139   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -0.7442   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    2.1913   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    0.4468   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   -1.2794    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.9634   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -2.1185   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -2.6371    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -3.0524    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    0.4640   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -0.7409   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395   -1.3998   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376    2.7332    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    1.2756    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108    2.8337    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    2.7430   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    0.5123   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -0.9745    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    3.4068    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319    3.1491   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017    3.4870   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -2.4562   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873    0.6186   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049   -3.3797    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -4.1137   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225   -0.4135   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882   -1.4670   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807   -0.6998   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386   -2.2621   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463   -1.7469    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4652371

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.15
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 0.57
16 0.06
2 0.05
22 0.15
23 0.15
27 0.15
28 0.37
29 0.15
3 -0.73
30 0.15
4 0.26
5 -0.15
6 -0.33
8 0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 17 hydrophobe
1 2 cation
1 3 donor
5 2 5 6 7 9 rings
6 5 7 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0046FD5300000001

> <PUBCHEM_MMFF94_ENERGY>
21.4908

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.537

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338234984924958506
12400797 292 18340207388515652290
12553582 1 18050847723965427619
12596599 1 17916884417075016103
12716301 132 17548681337623580856
13140716 1 18337111288605345106
13380535 76 18265330788835831984
13583140 156 16734381819017227104
14178342 30 18196639723029342880
14251717 144 18337949095117422079
14251745 187 18053660566613775331
15375462 189 18341619166162515035
16945 1 18409733937135976144
19422 9 18202006521125863229
20291156 8 18124877858879898703
20645477 70 18336533980977134263
21452121 199 18194099863948086890
21524375 3 18189891101225430208
21634736 98 18341613689710291798
221490 88 18336272249232275746
2255824 54 18410857659320222556
2334 1 18049727617963893882
23379529 103 18059867120653659215
238 59 18336818805654087999
2748010 2 17978249462538391954
2871803 45 18410285943697233479
33824 294 18337104682972043091
474229 33 18338227288786818712
7364860 26 18340201891184295312
7832392 63 18051129190193818217

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
6.03
3.51
0.89
7.18
0.66
0.04
0.49
-1.38
-2.3
0.17
0.2
0
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.623

> <PUBCHEM_SHAPE_VOLUME>
190.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$