60192451
  -OEChem-05082422103D

 71 75  0     1  0  0  0  0  0999 V2000
   -4.9915    1.5429    1.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    3.9539    0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -5.6887   -1.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075    2.1187    0.6276 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -0.1525    1.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   -0.9122   -0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    4.0016   -0.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128    0.0043    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -0.7626    2.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239    0.1575   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127    1.4103    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   -0.7098    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -0.0243    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    1.4440    0.4483 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1381   -0.1877    2.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    0.6763    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -2.0739    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039   -2.1680   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594    1.7577    1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    0.3305    1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839    3.3974    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592   -3.2425   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151   -3.3648   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959   -0.1378    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -4.4464   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159   -4.5057   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    5.3132   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702   -1.3451    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465    0.6359   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    6.0356   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    5.2074   -2.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -1.7787   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4713    0.2023   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1456   -1.0050   -1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729   -5.6838   -1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594   -0.7690    2.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -1.8146    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -0.8152   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    0.8222   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    2.0413    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8781    1.2969    2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787    1.7632   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    0.8081    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180   -0.8376    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    0.6464   -0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662    1.7276    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106   -0.6765   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    2.8089    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568    1.1340    2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -0.0514    2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316    1.4242    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   -3.2268    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746   -3.3419   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -5.3395   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447    3.5344   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714    1.7527    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383    5.8964   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827   -1.9588    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434    1.5872   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422    5.4950   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    6.1227   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125    7.0450   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    4.6173   -3.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    4.7176   -2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    6.1988   -3.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4197   -2.7189   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694    0.8066   -2.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8663   -1.3421   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2612   -5.4273   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106   -5.0434   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494   -6.7056   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 56  1  0  0  0  0
  2 21  2  0  0  0  0
  3 26  1  0  0  0  0
  3 35  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 47  1  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  7 55  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 16  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 24  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 25  2  0  0  0  0
 22 52  1  0  0  0  0
 23 26  2  0  0  0  0
 23 53  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 57  1  0  0  0  0
 28 32  1  0  0  0  0
 28 58  1  0  0  0  0
 29 33  2  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 34  2  0  0  0  0
 32 66  1  0  0  0  0
 33 34  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192451

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.68
11 0.3
12 -0.18
13 -0.33
14 0.48
15 0.27
16 0.27
18 -0.15
19 0.28
2 -0.57
20 0.41
21 0.69
22 -0.15
23 -0.15
24 -0.14
25 -0.15
26 0.08
27 0.3
28 -0.15
29 -0.15
3 -0.36
32 -0.15
33 -0.15
34 -0.15
35 0.28
4 -0.66
47 0.27
5 -0.81
52 0.15
53 0.15
54 0.15
55 0.37
56 0.4
58 0.15
59 0.15
6 0.03
66 0.15
67 0.15
68 0.15
7 -0.73
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 cation
1 6 cation
1 6 donor
1 7 donor
3 27 30 31 hydrophobe
5 6 12 13 17 18 rings
6 17 18 22 23 25 26 rings
6 24 28 29 32 33 34 rings
6 4 8 11 12 13 14 rings
6 5 8 9 10 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CONFORMER_ID>
039676C300000001

> <PUBCHEM_MMFF94_ENERGY>
88.5961

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.222

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18057051211751388625
10290309 65 17979360763318840505
10940486 97 18268434701734437927
11093857 51 17402308396824639802
11315621 246 18412269441267593518
11763715 3 18118704316307644148
11796584 16 18130515163261504986
11991303 11 18340771438070496022
12788726 201 18260537909959527082
13690498 29 18411429423206223462
13692115 46 18335708191910301597
13757389 114 18410864248095700645
13761468 95 18115024095684956599
13782708 43 17561083665608135766
13911987 19 18264757771774962053
14866123 147 18272657883005997699
14910302 57 18272364287746946666
15160629 57 17250336090457756658
15230672 131 18123194498948708022
15297060 5 17980478962840698520
15361156 5 18189071888397137830
15439362 3 16968575188810062084
15575132 122 18115876195849051920
15878777 1 17463646005578513232
15927050 60 18200878375004788211
16992828 155 17605278368188863308
19958102 18 18270117903649670606
21716022 299 17690007055919670325
23559900 14 18129092514624590186
23576562 1 18045490066629659487
24771750 20 17617662059707614877
255183 313 18199208251274859811
255183 451 17910109449647344351
3103668 31 18336817654966596663
3610482 184 17969245424722751862
4017518 198 17904764371869280950
4046055 25 18196935693314474830
4394409 98 17473833823362614214
44062 13 18201726158846791418
5080951 261 17844787253619162046
6695519 79 7900432495990990806
6700243 42 17770820980589331524
6898599 12 18335141930542752556
70251023 43 17834958955254552547

> <PUBCHEM_SHAPE_MULTIPOLES>
682.75
12.98
8.86
1.81
30.8
2.73
-0.02
-7.04
-4.63
-19.25
-7.21
0.5
1.08
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1470.348

> <PUBCHEM_SHAPE_VOLUME>
375.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$