60194030
  -OEChem-04182412063D

 62 67  0     1  0  0  0  0  0999 V2000
    3.3529    2.6060   -2.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -1.9306    2.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    3.1578   -0.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -5.3693   -0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    1.8283   -0.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134    1.0571    0.7590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -2.4901    0.4460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674    0.8437    0.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172    0.9315    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535    1.6008   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    1.4053    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    1.5785    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -0.6122    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -1.1380    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861   -0.3994    0.9430 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5468    2.3992    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    2.2955   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -1.6584    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    3.4763    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969    3.1148   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288    3.6488    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -2.8350    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -0.6919    2.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    1.9527    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -1.7552   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -4.0945   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -3.0092   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -4.1605   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317    1.4258   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2979    1.5396   -1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991    1.0232   -2.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0252    0.3532   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610   -6.5111   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3850    0.4172   -1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273    2.5340   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    0.9547   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    0.6386    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662    2.2456    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    1.3164    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    2.6709    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -0.7288    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    1.4090    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    3.1319    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    4.3655    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    3.9037   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5837    2.4641   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -3.1418    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079    4.6711    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472    2.9920    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    0.0755    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.7448    3.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100   -0.8748   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -4.9515   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826   -3.0757   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -2.0951    3.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986    2.0120   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7444    1.0921   -3.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6804   -0.1102    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -7.3845   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -6.4605   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6801   -6.6706    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3268    0.0073   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 24  2  0  0  0  0
  4 28  1  0  0  0  0
  4 33  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 47  1  0  0  0  0
  8 29  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 34  2  0  0  0  0
 31 57  1  0  0  0  0
 32 34  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60194030

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 0.22
11 0.22
12 0.3
13 -0.16
14 -0.33
15 0.48
16 0.05
17 0.58
2 -0.68
22 -0.15
23 0.28
24 0.54
25 -0.15
26 -0.15
27 -0.15
28 0.08
29 0.4
3 -0.57
30 -0.15
31 -0.15
32 0.16
33 0.28
34 -0.15
4 -0.36
47 0.27
5 -0.51
52 0.15
53 0.15
54 0.15
55 0.4
56 0.15
57 0.15
58 0.15
6 -0.66
62 0.15
7 0.03
8 -0.62
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 7 cation
1 7 donor
1 8 acceptor
4 16 19 20 21 rings
4 5 9 10 11 rings
5 7 13 14 18 22 rings
6 18 22 25 26 27 28 rings
6 6 9 12 13 14 15 rings
6 8 29 30 31 32 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03967CEE00000001

> <PUBCHEM_MMFF94_ENERGY>
99.0618

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.235

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18052256499789587255
10258939 38 17751654375171628555
10930396 42 17901075587968938194
11045515 52 17615413554075797286
11135926 11 18411976984128429541
11331351 85 17266108597057042186
11763715 3 16916223235052997314
12422481 6 17749102340122240900
12597179 24 18261108612429215465
13540713 4 18114478794359082299
13540713 5 17987521399551940537
13911987 19 18267029525400425905
14508225 48 17833834871902578478
14955137 171 17474418784258062504
15082195 135 18267579118020413095
15219462 58 18193864598883664477
15324884 4 17822875090911184379
15439362 3 18337667499665934109
15775530 1 18042431108515203171
19304144 158 18114725115282176637
19319366 153 18272077318742076228
20554085 129 18129925893221058368
20775438 99 18266717187511361199
21033648 29 18127122207268958088
21304303 282 17982154919261452558
21344244 246 18411413986297228927
22182313 1 18114481006108827961
23559900 14 18265332802917167731
23569943 247 14185691713362461892
3103668 31 17762330723061052207
4015057 19 18047483226842843571
4017518 198 18411421748447513950
4403749 210 18048590714388574152
4409770 3 17977376471432822478
44802255 64 18118416274452817812
45266715 3 18343868827383473108
46194498 28 18189602866413288461
5080951 261 17485645172114212646
5085150 59 18266446780305857584
5171179 24 17975969873912320692
6669772 16 18412824707028721846
6691757 9 18199751526358086024
6898599 12 17831863821754604028
9981440 41 18336828705252849992

> <PUBCHEM_SHAPE_MULTIPOLES>
656.3
12.21
7.15
1.66
7.33
13.02
0.11
-13.75
-3.65
-12.79
-1.74
1.67
-0.44
2.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1447.524

> <PUBCHEM_SHAPE_VOLUME>
354.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$