70954390
  -OEChem-04262415503D

 34 35  0     1  0  0  0  0  0999 V2000
    4.0709   -2.3703    0.4245 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    2.1262    1.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    0.1427   -0.6114 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.1365    3.8335    0.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    1.5950   -0.7958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7143    1.4246   -1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    0.1900   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -0.5969   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -0.4314   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783   -0.8290    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416    2.5210    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176   -0.3297   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -1.9376   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940   -1.5505    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.3690    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -1.6791    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735   -2.4775    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    1.9483   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422    2.2428   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    1.3914   -2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302   -1.2963   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.2962   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605   -1.5352    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    0.3040   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -2.5815    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853   -0.8998   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849   -1.8670    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -2.4440   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162    1.1374    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    0.0624    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    0.8254    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559   -3.5304    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    4.5548    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    4.1339   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70954390

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
11 0.57
12 -0.15
13 -0.15
16 0.18
17 -0.15
2 -0.57
24 0.15
25 0.15
3 -0.84
32 0.15
33 0.37
34 0.37
4 -0.8
5 0.2
6 0.37
7 -0.14
8 0.1
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
043AAD9600000001

> <PUBCHEM_MMFF94_ENERGY>
49.6241

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.535

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18335419037015327554
11357001 24 17905042547841680690
11680986 33 18118407486432901587
12506688 2 18335423421986961139
13027679 85 18267294335750371845
13132413 78 18270971145599236305
13134695 92 18410285909057959293
13140716 1 17905321089461307560
13533116 47 18337679732481801507
14787075 74 18187368735879332642
14790565 3 18192724551307589372
14817 1 14502356344000226224
15375462 189 18188780435288518523
15501101 241 18261116291841277327
16945 1 18338507659598030572
17041 49 18342188726060022817
17841504 4 18409732867752370971
19591789 44 17830745609627328062
20510252 161 17477189545101770576
20559304 39 18272380801484625779
20645477 70 18188198927403883991
20671657 1 18267592492358668790
21041028 32 18339927013092760949
21061003 4 18337386050405915855
21296965 67 18338232665764126470
21339142 36 18192703462684966654
21524375 3 17769663331788649397
2255824 54 18267873950345414407
2334 1 18337383855777601204
23419403 2 18116969192053014788
23557571 272 18053382094130980454
2748010 2 18194376958348331804
305870 269 18196373851826807281
3091708 16 9428807534067822116
31174 14 18335979873992214055
3286 77 18408324414906217295
3312278 4 17974282132253611806
458136 41 17975143341820958509
5493415 88 18334288734666565463
57672749 33 18412820317603741554
58807428 26 17906435977167111536
6992083 37 17988914544623136735
7364860 26 18340207517359409543
7471813 234 17988064669853804829
81228 2 17689715264188732868

> <PUBCHEM_SHAPE_MULTIPOLES>
335.89
5.88
3.53
1.05
3.3
2.9
-0.15
-5.5
-1.32
-2.15
-0.53
0.41
0.4
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
698.051

> <PUBCHEM_SHAPE_VOLUME>
194.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$